TY  - JOUR
AU  - Matović, Branko
AU  - Maletaškić, Jelena
AU  - Maksimović, Vesna
AU  - Dimitrijević, Stevan P.
AU  - Todorović, Bratislav
AU  - Pejić, Milan
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Zeng, Yu-Ping
AU  - Cvijović-Alagić, Ivana
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10697
AB  - Multicomponent oxide with pyrochlore structure (A2B2O7), containing 7 different A-site cations and 3 B-site cations in equiatomic amounts, was synthesized. Powders with nominal composition (La1/7Sm1/7Nd1/7Pr1/7Y1/7Gd1/7Yb1/7)2(Sn1/3Hf1/3Zr1/3)2O7 were fabricated through a reaction of metal nitrates (A-site) and metal chlorides (B-site) with sodium hydroxide during the solid state displacement reaction. Room temperature synthesis initially resulted in the obtainment of amorphous powders, which crystallized after subsequent calcination to form single crystalline compounds. Crystalline high-entropy ceramic powders formation took place at temperatures as low as 750 °C. During calcination, defective fluorite (F-A2B2O7) and crystal pyrochlore (Py-A2B2O7) structures coexist. A large number of cations induce the obtainment of stable high-entropy pyrochlores. Results showed that sintering at 1650 °C lead to pure crystalline single-phase pyrochlore formation. High-density ceramic, free of additives, was obtained after powders were compacted and subjected to pressureless sintering at 1650 °C. Multicomponent pyrochlore structure was investigated using the theoretical and experimental multi-methodological approach.
T2  - Boletin de la Sociedad Espanola de Ceramica y Vidrio
T1  - Multicomponent solid solution with pyrochlore structure
T1  - Solución sólida multicomponente con estructura de pirocloro
VL  - 62
IS  - 6
SP  - 515
EP  - 526
DO  - 10.1016/j.bsecv.2023.01.005
ER  - 

@article{
author = "Matović, Branko and Maletaškić, Jelena and Maksimović, Vesna and Dimitrijević, Stevan P. and Todorović, Bratislav and Pejić, Milan and Zagorac, Dejan and Zagorac, Jelena B. and Zeng, Yu-Ping and Cvijović-Alagić, Ivana",
year = "2023",
abstract = "Multicomponent oxide with pyrochlore structure (A2B2O7), containing 7 different A-site cations and 3 B-site cations in equiatomic amounts, was synthesized. Powders with nominal composition (La1/7Sm1/7Nd1/7Pr1/7Y1/7Gd1/7Yb1/7)2(Sn1/3Hf1/3Zr1/3)2O7 were fabricated through a reaction of metal nitrates (A-site) and metal chlorides (B-site) with sodium hydroxide during the solid state displacement reaction. Room temperature synthesis initially resulted in the obtainment of amorphous powders, which crystallized after subsequent calcination to form single crystalline compounds. Crystalline high-entropy ceramic powders formation took place at temperatures as low as 750 °C. During calcination, defective fluorite (F-A2B2O7) and crystal pyrochlore (Py-A2B2O7) structures coexist. A large number of cations induce the obtainment of stable high-entropy pyrochlores. Results showed that sintering at 1650 °C lead to pure crystalline single-phase pyrochlore formation. High-density ceramic, free of additives, was obtained after powders were compacted and subjected to pressureless sintering at 1650 °C. Multicomponent pyrochlore structure was investigated using the theoretical and experimental multi-methodological approach.",
journal = "Boletin de la Sociedad Espanola de Ceramica y Vidrio",
title = "Multicomponent solid solution with pyrochlore structure, Solución sólida multicomponente con estructura de pirocloro",
volume = "62",
number = "6",
pages = "515-526",
doi = "10.1016/j.bsecv.2023.01.005"
}

Matović, B., Maletaškić, J., Maksimović, V., Dimitrijević, S. P., Todorović, B., Pejić, M., Zagorac, D., Zagorac, J. B., Zeng, Y.,& Cvijović-Alagić, I.. (2023). Multicomponent solid solution with pyrochlore structure. in Boletin de la Sociedad Espanola de Ceramica y Vidrio, 62(6), 515-526.
https://doi.org/10.1016/j.bsecv.2023.01.005

Matović B, Maletaškić J, Maksimović V, Dimitrijević SP, Todorović B, Pejić M, Zagorac D, Zagorac JB, Zeng Y, Cvijović-Alagić I. Multicomponent solid solution with pyrochlore structure. in Boletin de la Sociedad Espanola de Ceramica y Vidrio. 2023;62(6):515-526.
doi:10.1016/j.bsecv.2023.01.005 .

Matović, Branko, Maletaškić, Jelena, Maksimović, Vesna, Dimitrijević, Stevan P., Todorović, Bratislav, Pejić, Milan, Zagorac, Dejan, Zagorac, Jelena B., Zeng, Yu-Ping, Cvijović-Alagić, Ivana, "Multicomponent solid solution with pyrochlore structure" in Boletin de la Sociedad Espanola de Ceramica y Vidrio, 62, no. 6 (2023):515-526,
https://doi.org/10.1016/j.bsecv.2023.01.005 . .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zagorac, Dejan
AU  - Šrot, Vesna
AU  - Ranđelović, Marjan
AU  - Pejić, Milan
AU  - van Aken, Peter A.
AU  - Matović, Branko
AU  - Schön, Christian J.
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10592
AB  - ZnO/ZnS core/shell nanostructures, which are studied for diverse possible applications, ranging from semiconductors, photovoltaics, and light-emitting diodes (LED), to solar cells, infrared detectors, and thermoelectrics, were synthesized and characterized by XRD, HR-(S)TEM, and analytical TEM (EDX and EELS). Moreover, band-gap measurements of the ZnO/ZnS core/shell nanostructures have been performed using UV/Vis DRS. The experimental results were combined with theoretical modeling of ZnO/ZnS (hetero)structures and band structure calculations for ZnO/ZnS systems, yielding more insights into the properties of the nanoparticles. The ab initio calculations were performed using hybrid PBE0 and HSE06 functionals. The synthesized and characterized ZnO/ZnS core/shell materials show a unique three-phase composition, where the ZnO phase is dominant in the core region and, interestingly, the auxiliary ZnS compound occurs in two phases as wurtzite and sphalerite in the shell region. Moreover, theoretical ab initio calculations show advanced semiconducting properties and possible band-gap tuning in such ZnO/ZnS structures.
T2  - Materials
T1  - Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach
VL  - 16
IS  - 1
SP  - 326
DO  - 10.3390/ma16010326
ER  - 

@article{
author = "Zagorac, Jelena B. and Zagorac, Dejan and Šrot, Vesna and Ranđelović, Marjan and Pejić, Milan and van Aken, Peter A. and Matović, Branko and Schön, Christian J.",
year = "2023",
abstract = "ZnO/ZnS core/shell nanostructures, which are studied for diverse possible applications, ranging from semiconductors, photovoltaics, and light-emitting diodes (LED), to solar cells, infrared detectors, and thermoelectrics, were synthesized and characterized by XRD, HR-(S)TEM, and analytical TEM (EDX and EELS). Moreover, band-gap measurements of the ZnO/ZnS core/shell nanostructures have been performed using UV/Vis DRS. The experimental results were combined with theoretical modeling of ZnO/ZnS (hetero)structures and band structure calculations for ZnO/ZnS systems, yielding more insights into the properties of the nanoparticles. The ab initio calculations were performed using hybrid PBE0 and HSE06 functionals. The synthesized and characterized ZnO/ZnS core/shell materials show a unique three-phase composition, where the ZnO phase is dominant in the core region and, interestingly, the auxiliary ZnS compound occurs in two phases as wurtzite and sphalerite in the shell region. Moreover, theoretical ab initio calculations show advanced semiconducting properties and possible band-gap tuning in such ZnO/ZnS structures.",
journal = "Materials",
title = "Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach",
volume = "16",
number = "1",
pages = "326",
doi = "10.3390/ma16010326"
}

Zagorac, J. B., Zagorac, D., Šrot, V., Ranđelović, M., Pejić, M., van Aken, P. A., Matović, B.,& Schön, C. J.. (2023). Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach. in Materials, 16(1), 326.
https://doi.org/10.3390/ma16010326

Zagorac JB, Zagorac D, Šrot V, Ranđelović M, Pejić M, van Aken PA, Matović B, Schön CJ. Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach. in Materials. 2023;16(1):326.
doi:10.3390/ma16010326 .

Zagorac, Jelena B., Zagorac, Dejan, Šrot, Vesna, Ranđelović, Marjan, Pejić, Milan, van Aken, Peter A., Matović, Branko, Schön, Christian J., "Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach" in Materials, 16, no. 1 (2023):326,
https://doi.org/10.3390/ma16010326 . .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Schön, Johann Christian
AU  - Matović, Branko
AU  - Pejić, Milan
AU  - Prekajski-Đorđević, Marija D.
AU  - Zagorac, Dejan
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11073
AB  - Oxynitrides of cerium are expected to have many useful properties but have not been synthesized so far. We identified possible modifications of a not-yet-synthesized Ce3O3N compound, combining global search (GS) and data mining (DM) methods. Employing empirical potentials, structure candidates were obtained via global optimization on the energy landscape of Ce3O3N for different pressure values. Furthermore, additional feasible structure candidates were found using data mining of the ICSD database. The most promising structure candidates obtained were locally optimized at the ab initio level, and their E(V) curves were computed. The structure lowest in total energy, Ce3O3N-DM1, was found via local optimization starting from a data mining candidate and should be thermodynamically metastable up to high pressures.
T2  - Crystals
T1  - Computational Discovery of New Feasible Crystal Structures in Ce3O3N
VL  - 13
IS  - 5
SP  - 774
DO  - 10.3390/cryst13050774
ER  - 

@article{
author = "Zagorac, Jelena B. and Schön, Johann Christian and Matović, Branko and Pejić, Milan and Prekajski-Đorđević, Marija D. and Zagorac, Dejan",
year = "2023",
abstract = "Oxynitrides of cerium are expected to have many useful properties but have not been synthesized so far. We identified possible modifications of a not-yet-synthesized Ce3O3N compound, combining global search (GS) and data mining (DM) methods. Employing empirical potentials, structure candidates were obtained via global optimization on the energy landscape of Ce3O3N for different pressure values. Furthermore, additional feasible structure candidates were found using data mining of the ICSD database. The most promising structure candidates obtained were locally optimized at the ab initio level, and their E(V) curves were computed. The structure lowest in total energy, Ce3O3N-DM1, was found via local optimization starting from a data mining candidate and should be thermodynamically metastable up to high pressures.",
journal = "Crystals",
title = "Computational Discovery of New Feasible Crystal Structures in Ce3O3N",
volume = "13",
number = "5",
pages = "774",
doi = "10.3390/cryst13050774"
}

Zagorac, J. B., Schön, J. C., Matović, B., Pejić, M., Prekajski-Đorđević, M. D.,& Zagorac, D.. (2023). Computational Discovery of New Feasible Crystal Structures in Ce3O3N. in Crystals, 13(5), 774.
https://doi.org/10.3390/cryst13050774

Zagorac JB, Schön JC, Matović B, Pejić M, Prekajski-Đorđević MD, Zagorac D. Computational Discovery of New Feasible Crystal Structures in Ce3O3N. in Crystals. 2023;13(5):774.
doi:10.3390/cryst13050774 .

Zagorac, Jelena B., Schön, Johann Christian, Matović, Branko, Pejić, Milan, Prekajski-Đorđević, Marija D., Zagorac, Dejan, "Computational Discovery of New Feasible Crystal Structures in Ce3O3N" in Crystals, 13, no. 5 (2023):774,
https://doi.org/10.3390/cryst13050774 . .

TY  - CONF
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Zarubica, Aleksandra
AU  - Zagorac, Jelena
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Tatarko, Petar
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12434
AB  - Silicon borides are lightweight ceramics and are regarded as the most elusive refractory compounds. Owing to their remarkable features, represent very appealing industrial materials for research. Although silicon hexaboride is discovered at the beginning of the XX century, there is a surprisingly limited number of studies on the elastic and mechanical properties of SiB6, both in theory and experiment. İn order to investigate the properties of this compound, first we have undertaken calculations using the ab initio minimization data mining approach [1,2] combined with the PCAE method [3], and several promising structure candidates have been found referred to as αSiB6, β-SiB6, and γ-SiB6 modifications. For these most relevant modifications, elastic constants Cij have been calculated using GGA-PBE and LDA-PZ approach and were compared to previous theoretical data. Cubic γ-SiB6 modification has only three independent elastic constants which are in very good agreement with available theoretical data. Using the elastic constants, mechanical stability was investigated and the results suggest instability in the cubic γ-SiB6 structure, which is also in agreement with previous theoretical studies. Elastic constants for the α-SiB6 phase are reported for the first time and indicate the mechanical stability of this phase. The last one, the βSiB6 phase has a lower orthorhombic symmetry and a larger number of independent elastic constants that were calculated using both the LDA and GGA approach and the results agree well with previous studies. According to the calculated results, the β phase is mechanically stable that also concurs with previous studies. Within this study, the bulk modulus B, Shear modulus K, Young’s modulus E, Poisson’s ratio v, and Pugh’s criterion B/K for these modifications have been calculated [4]. According to the calculated Poison’s ratio and Pugh’s criterion (B/K) using both GGA and LDA methods, it can be assumed that the β-SiB6 phase will have a brittle character, while α and γ-phase seem to be ductile. As it was suggested from several earlier studies that SiB6 has excellent potential as high-temperature material, and it has been considered as a material with the ability to operate in extreme environments, further research of this compound is required. Investigation in detail of these newly discovered phases and their properties is of great importance in order to find new possibilities for future industrial and technological applications.
PB  - Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade
PB  - Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)
C3  - IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
T1  - Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations
SP  - 60
EP  - 60
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12434
ER  - 

@conference{
author = "Škundrić, Tamara and Zagorac, Dejan and Zarubica, Aleksandra and Zagorac, Jelena and Pejić, Milan and Jovanović, Dušica and Tatarko, Petar and Matović, Branko",
year = "2022",
abstract = "Silicon borides are lightweight ceramics and are regarded as the most elusive refractory compounds. Owing to their remarkable features, represent very appealing industrial materials for research. Although silicon hexaboride is discovered at the beginning of the XX century, there is a surprisingly limited number of studies on the elastic and mechanical properties of SiB6, both in theory and experiment. İn order to investigate the properties of this compound, first we have undertaken calculations using the ab initio minimization data mining approach [1,2] combined with the PCAE method [3], and several promising structure candidates have been found referred to as αSiB6, β-SiB6, and γ-SiB6 modifications. For these most relevant modifications, elastic constants Cij have been calculated using GGA-PBE and LDA-PZ approach and were compared to previous theoretical data. Cubic γ-SiB6 modification has only three independent elastic constants which are in very good agreement with available theoretical data. Using the elastic constants, mechanical stability was investigated and the results suggest instability in the cubic γ-SiB6 structure, which is also in agreement with previous theoretical studies. Elastic constants for the α-SiB6 phase are reported for the first time and indicate the mechanical stability of this phase. The last one, the βSiB6 phase has a lower orthorhombic symmetry and a larger number of independent elastic constants that were calculated using both the LDA and GGA approach and the results agree well with previous studies. According to the calculated results, the β phase is mechanically stable that also concurs with previous studies. Within this study, the bulk modulus B, Shear modulus K, Young’s modulus E, Poisson’s ratio v, and Pugh’s criterion B/K for these modifications have been calculated [4]. According to the calculated Poison’s ratio and Pugh’s criterion (B/K) using both GGA and LDA methods, it can be assumed that the β-SiB6 phase will have a brittle character, while α and γ-phase seem to be ductile. As it was suggested from several earlier studies that SiB6 has excellent potential as high-temperature material, and it has been considered as a material with the ability to operate in extreme environments, further research of this compound is required. Investigation in detail of these newly discovered phases and their properties is of great importance in order to find new possibilities for future industrial and technological applications.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)",
journal = "IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts",
title = "Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations",
pages = "60-60",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12434"
}

Škundrić, T., Zagorac, D., Zarubica, A., Zagorac, J., Pejić, M., Jovanović, D., Tatarko, P.,& Matović, B.. (2022). Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade., 60-60.
https://hdl.handle.net/21.15107/rcub_vinar_12434

Škundrić T, Zagorac D, Zarubica A, Zagorac J, Pejić M, Jovanović D, Tatarko P, Matović B. Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts. 2022;:60-60.
https://hdl.handle.net/21.15107/rcub_vinar_12434 .

Škundrić, Tamara, Zagorac, Dejan, Zarubica, Aleksandra, Zagorac, Jelena, Pejić, Milan, Jovanović, Dušica, Tatarko, Petar, Matović, Branko, "Mechanical and elastic properties of SiB6: Theoretical investigations through ab initio calculations" in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts (2022):60-60,
https://hdl.handle.net/21.15107/rcub_vinar_12434 .

TY  - CONF
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Schön, Johann Christian
AU  - Zagorac, Jelena
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12435
AB  - Various machinery, especially equipment operating in harsh conditions such as marine environment, face severe damage during their usage. Hence, there is an urgent need for protective coatings, so they can work properly for a longer period. While transition metal nitride (TM-N) coatings are conventionally used for protection, CrN coatings are among the most widespread due to their outstanding properties. Nevertheless, because of its high friction coefficient, it is not appropriate for usage in extreme conditions. However, several previous studies have shown that the CrN complex can significantly improve its performance when Si is implemented. As it is suggested, the CrSiN coating is comprised of two phases, where the nanocrystalline CrN is embedded in the Si3N4 amorphous matrix. Within this study, we conducted the first investigation of the bulk Cr2SiN4 [1], since only CrSiN in thin films surveys were reported in previous experimental studies. In order to get insight into the structural stability of the possible phases existing in this system, we have performed global explorations of the energy landscape of the bulk Cr2SiN4 using simulated annealing with an empirical potential [2,3], combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method [4]. Ab initio structural refinement confirmed several structure candidates on both the GGA-PBE and the LDA-PZ levels of calculation. The Global Optimization (GO) yielded five candidate structures possible to be observed at extreme conditions of temperature and/or pressure. The first of these structurally promising modifications appear in space group P21/m (no. 11) and is denoted as nf1-Cr2SiN4-type. The following structure candidate is referred to as nf2-Cr2SiN4-type, nf3-Cr2SiN4-type, nf4-Cr2SiN4-type, and the last modification within this group according to the total energy ranking is referred to as nf5-Cr2SiN4-type and crystallizes in space group P-1 (no.2). After performing full structural optimization on the ab initio level using the GGA-PBE functional, data mining-based searches yielded several structure candidates likely to be detected at extreme conditions. The first modification is denoted as Ca2RuO4-type, followed by HgC2O4-like, Ca2IrO4-type, CaB2O4-like, and Mn2SnS4-type, respectively. Finally, the Primitive Cell for Atom Exchange (PCAE) method generated three alternative structure candidates with two of them likely to be found at extreme conditions. Due to the exceptional properties of CrSiN coatings, presented in previous studies, further investigation of this ternary system is of crucial importance to determine the properties of these newly discovered phases as well as possibilities for industrial and technological applications.
PB  - Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade
PB  - Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)
C3  - IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
T1  - Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions
SP  - 59
EP  - 59
UR  - https://hdl.handle.net/21.15107/rcub_vinar_12435
ER  - 

@conference{
author = "Škundrić, Tamara and Zagorac, Dejan and Schön, Johann Christian and Zagorac, Jelena and Pejić, Milan and Jovanović, Dušica and Matović, Branko",
year = "2022",
abstract = "Various machinery, especially equipment operating in harsh conditions such as marine environment, face severe damage during their usage. Hence, there is an urgent need for protective coatings, so they can work properly for a longer period. While transition metal nitride (TM-N) coatings are conventionally used for protection, CrN coatings are among the most widespread due to their outstanding properties. Nevertheless, because of its high friction coefficient, it is not appropriate for usage in extreme conditions. However, several previous studies have shown that the CrN complex can significantly improve its performance when Si is implemented. As it is suggested, the CrSiN coating is comprised of two phases, where the nanocrystalline CrN is embedded in the Si3N4 amorphous matrix. Within this study, we conducted the first investigation of the bulk Cr2SiN4 [1], since only CrSiN in thin films surveys were reported in previous experimental studies. In order to get insight into the structural stability of the possible phases existing in this system, we have performed global explorations of the energy landscape of the bulk Cr2SiN4 using simulated annealing with an empirical potential [2,3], combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method [4]. Ab initio structural refinement confirmed several structure candidates on both the GGA-PBE and the LDA-PZ levels of calculation. The Global Optimization (GO) yielded five candidate structures possible to be observed at extreme conditions of temperature and/or pressure. The first of these structurally promising modifications appear in space group P21/m (no. 11) and is denoted as nf1-Cr2SiN4-type. The following structure candidate is referred to as nf2-Cr2SiN4-type, nf3-Cr2SiN4-type, nf4-Cr2SiN4-type, and the last modification within this group according to the total energy ranking is referred to as nf5-Cr2SiN4-type and crystallizes in space group P-1 (no.2). After performing full structural optimization on the ab initio level using the GGA-PBE functional, data mining-based searches yielded several structure candidates likely to be detected at extreme conditions. The first modification is denoted as Ca2RuO4-type, followed by HgC2O4-like, Ca2IrO4-type, CaB2O4-like, and Mn2SnS4-type, respectively. Finally, the Primitive Cell for Atom Exchange (PCAE) method generated three alternative structure candidates with two of them likely to be found at extreme conditions. Due to the exceptional properties of CrSiN coatings, presented in previous studies, further investigation of this ternary system is of crucial importance to determine the properties of these newly discovered phases as well as possibilities for industrial and technological applications.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)",
journal = "IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts",
title = "Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions",
pages = "59-59",
url = "https://hdl.handle.net/21.15107/rcub_vinar_12435"
}

Škundrić, T., Zagorac, D., Schön, J. C., Zagorac, J., Pejić, M., Jovanović, D.,& Matović, B.. (2022). Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade., 59-59.
https://hdl.handle.net/21.15107/rcub_vinar_12435

Škundrić T, Zagorac D, Schön JC, Zagorac J, Pejić M, Jovanović D, Matović B. Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions. in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts. 2022;:59-59.
https://hdl.handle.net/21.15107/rcub_vinar_12435 .

Škundrić, Tamara, Zagorac, Dejan, Schön, Johann Christian, Zagorac, Jelena, Pejić, Milan, Jovanović, Dušica, Matović, Branko, "Crystal structure prediction of novel Cr2SiN4 compound under extreme conditions" in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts (2022):59-59,
https://hdl.handle.net/21.15107/rcub_vinar_12435 .

TY  - CONF
AU  - Zagorac, Dejan
AU  - Cvijović-Alagić, Ivana
AU  - Zagorac, Jelena
AU  - Butulija, Svetlana
AU  - Erčić, Jelena
AU  - Hanzel, Ondrej
AU  - Sedlak, Richard
AU  - Lisnichuk, Maksym
AU  - Škundrić, Tamara
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Tatarko, Peter
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11329
AB  - High-Entropy Alloys (HEAs) have attracted considerable interest due to the combination of useful properties and enhanced applications, and a few HEAs have already been shown to possess exceptional properties under extreme conditions (e.g. Ultra-High Temperature Ceramic (UHTC)). However, predicting the formation, structures, and stability of HEAs is one of the major goals of recent studies, which is expected to bring discovery of new systems with enhanced properties of the material, with special attention on high temperature and mechanical load. Here, we show an example of high-entropy rare-earth (RE) zirconates with a pyrochlore structure that was examined theoretically and experimentally observed. Theoretical methods were applied to investigate the variable composition of the ordered and disordered pyrochlore structures using quantum mechanics, group action theory, PCAE, and supercell methods. The investigated RE2Zr2O7 compound was successfully fabricated by pressureless and spark plasma sintering. with nominal composition (La0.2Y0.2Gd0.2Nd0.2Sm0.2)Zr2O7, prepared by simple glycine nitrate procedure (GNP) and characterized using various experimental methods (XRD, SEM, TEM, Raman, etc.). [1] Pyrochlore structures were generated using the Primitive Cell Approach for Atom Exchange (PCAE) method [2] or the supercell approach using the Crystal17 program package [3], and investigation of disordered systems and solid solutions was conducted using the group action theory [4]. Structural optimization on the ab initio level was performed using the Crystal17 code, based on a Linear Combination of Atomic Orbitals (LCAO). Density functional theory (DFT) calculations were utilized in the present study, using the local density approximation (LDA) with Perdew–Zunger (PZ) correlation functional.
PB  - Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade
PB  - Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)
C3  - IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
T1  - DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC)
SP  - 43
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11329
ER  - 

@conference{
author = "Zagorac, Dejan and Cvijović-Alagić, Ivana and Zagorac, Jelena and Butulija, Svetlana and Erčić, Jelena and Hanzel, Ondrej and Sedlak, Richard and Lisnichuk, Maksym and Škundrić, Tamara and Pejić, Milan and Jovanović, Dušica and Tatarko, Peter and Matović, Branko",
year = "2022",
abstract = "High-Entropy Alloys (HEAs) have attracted considerable interest due to the combination of useful properties and enhanced applications, and a few HEAs have already been shown to possess exceptional properties under extreme conditions (e.g. Ultra-High Temperature Ceramic (UHTC)). However, predicting the formation, structures, and stability of HEAs is one of the major goals of recent studies, which is expected to bring discovery of new systems with enhanced properties of the material, with special attention on high temperature and mechanical load. Here, we show an example of high-entropy rare-earth (RE) zirconates with a pyrochlore structure that was examined theoretically and experimentally observed. Theoretical methods were applied to investigate the variable composition of the ordered and disordered pyrochlore structures using quantum mechanics, group action theory, PCAE, and supercell methods. The investigated RE2Zr2O7 compound was successfully fabricated by pressureless and spark plasma sintering. with nominal composition (La0.2Y0.2Gd0.2Nd0.2Sm0.2)Zr2O7, prepared by simple glycine nitrate procedure (GNP) and characterized using various experimental methods (XRD, SEM, TEM, Raman, etc.). [1] Pyrochlore structures were generated using the Primitive Cell Approach for Atom Exchange (PCAE) method [2] or the supercell approach using the Crystal17 program package [3], and investigation of disordered systems and solid solutions was conducted using the group action theory [4]. Structural optimization on the ab initio level was performed using the Crystal17 code, based on a Linear Combination of Atomic Orbitals (LCAO). Density functional theory (DFT) calculations were utilized in the present study, using the local density approximation (LDA) with Perdew–Zunger (PZ) correlation functional.",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)",
journal = "IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts",
title = "DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC)",
pages = "43",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11329"
}

Zagorac, D., Cvijović-Alagić, I., Zagorac, J., Butulija, S., Erčić, J., Hanzel, O., Sedlak, R., Lisnichuk, M., Škundrić, T., Pejić, M., Jovanović, D., Tatarko, P.,& Matović, B.. (2022). DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC). in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade., 43.
https://hdl.handle.net/21.15107/rcub_vinar_11329

Zagorac D, Cvijović-Alagić I, Zagorac J, Butulija S, Erčić J, Hanzel O, Sedlak R, Lisnichuk M, Škundrić T, Pejić M, Jovanović D, Tatarko P, Matović B. DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC). in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts. 2022;:43.
https://hdl.handle.net/21.15107/rcub_vinar_11329 .

Zagorac, Dejan, Cvijović-Alagić, Ivana, Zagorac, Jelena, Butulija, Svetlana, Erčić, Jelena, Hanzel, Ondrej, Sedlak, Richard, Lisnichuk, Maksym, Škundrić, Tamara, Pejić, Milan, Jovanović, Dušica, Tatarko, Peter, Matović, Branko, "DFT study of structural stability and mechanical properties: High-Entropy Alloys (HEAs) - Ultra-High Temperature Ceramics (UHTC)" in IMEC 2022 : 1st Intentational conference on innovativ materials in extreme conditions : Program and Book of abstracts (2022):43,
https://hdl.handle.net/21.15107/rcub_vinar_11329 .

TY  - CONF
AU  - Cvijović-Alagić, Ivana
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena
AU  - Butulija, Svetlana
AU  - Erčić, Jelena
AU  - Hanzel, Ondrej
AU  - Sedlak, Richard
AU  - Lisnichuk, Maksym
AU  - Škundrić, Tamara
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Tatarko, Peter
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/11331
PB  - Belgrade : Institute for Multidisciplinary Research, University of Belgrade
C3  - Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia
T1  - Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level
SP  - 80
EP  - 81
UR  - https://hdl.handle.net/21.15107/rcub_vinar_11331
ER  - 

@conference{
author = "Cvijović-Alagić, Ivana and Zagorac, Dejan and Zagorac, Jelena and Butulija, Svetlana and Erčić, Jelena and Hanzel, Ondrej and Sedlak, Richard and Lisnichuk, Maksym and Škundrić, Tamara and Pejić, Milan and Jovanović, Dušica and Tatarko, Peter and Matović, Branko",
year = "2022",
publisher = "Belgrade : Institute for Multidisciplinary Research, University of Belgrade",
journal = "Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia",
title = "Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level",
pages = "80-81",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11331"
}

Cvijović-Alagić, I., Zagorac, D., Zagorac, J., Butulija, S., Erčić, J., Hanzel, O., Sedlak, R., Lisnichuk, M., Škundrić, T., Pejić, M., Jovanović, D., Tatarko, P.,& Matović, B.. (2022). Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level. in Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia
Belgrade : Institute for Multidisciplinary Research, University of Belgrade., 80-81.
https://hdl.handle.net/21.15107/rcub_vinar_11331

Cvijović-Alagić I, Zagorac D, Zagorac J, Butulija S, Erčić J, Hanzel O, Sedlak R, Lisnichuk M, Škundrić T, Pejić M, Jovanović D, Tatarko P, Matović B. Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level. in Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia. 2022;:80-81.
https://hdl.handle.net/21.15107/rcub_vinar_11331 .

Cvijović-Alagić, Ivana, Zagorac, Dejan, Zagorac, Jelena, Butulija, Svetlana, Erčić, Jelena, Hanzel, Ondrej, Sedlak, Richard, Lisnichuk, Maksym, Škundrić, Tamara, Pejić, Milan, Jovanović, Dušica, Tatarko, Peter, Matović, Branko, "Structural and mechanical properties of highentropy alloys (HEAS) - ultra-high temperature ceramics (UHTC) on DFT level" in Advanced Ceramics and Application : 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia (2022):80-81,
https://hdl.handle.net/21.15107/rcub_vinar_11331 .

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Fonović, Matej
AU  - Pejić, Milan
AU  - Schön, Johann Christian
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10455
AB  - Scandium oxychloride (ScOCl) has recently become of interest as an advanced material with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, as are oxyhalides of various transition metals. In the present study, crystal structure prediction has been utilized to fully investigate the energy landscape of ScOCl. A multi-methodological approach has been used consisting of a combination of two search methods, where the final structure optimization has been performed on ab initio level using DFT-LDA and hybrid PBE0 functionals. The experimentally observed α-ScOCl phase has been found as well as several additional structure candidates at high pressures and/or temperatures. A successful synthesis of these novel ScOCl modifications would have the potential for extending the scientific, technological and industrial applications of ScOCl.
T2  - Zeitschrift für anorganische und allgemeine Chemie
T1  - Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach
VL  - 648
IS  - 23
SP  - e202200198
DO  - 10.1002/zaac.202200198
ER  - 

@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Fonović, Matej and Pejić, Milan and Schön, Johann Christian",
year = "2022",
abstract = "Scandium oxychloride (ScOCl) has recently become of interest as an advanced material with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, as are oxyhalides of various transition metals. In the present study, crystal structure prediction has been utilized to fully investigate the energy landscape of ScOCl. A multi-methodological approach has been used consisting of a combination of two search methods, where the final structure optimization has been performed on ab initio level using DFT-LDA and hybrid PBE0 functionals. The experimentally observed α-ScOCl phase has been found as well as several additional structure candidates at high pressures and/or temperatures. A successful synthesis of these novel ScOCl modifications would have the potential for extending the scientific, technological and industrial applications of ScOCl.",
journal = "Zeitschrift für anorganische und allgemeine Chemie",
title = "Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach",
volume = "648",
number = "23",
pages = "e202200198",
doi = "10.1002/zaac.202200198"
}

Zagorac, D., Zagorac, J. B., Fonović, M., Pejić, M.,& Schön, J. C.. (2022). Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach. in Zeitschrift für anorganische und allgemeine Chemie, 648(23), e202200198.
https://doi.org/10.1002/zaac.202200198

Zagorac D, Zagorac JB, Fonović M, Pejić M, Schön JC. Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach. in Zeitschrift für anorganische und allgemeine Chemie. 2022;648(23):e202200198.
doi:10.1002/zaac.202200198 .

Zagorac, Dejan, Zagorac, Jelena B., Fonović, Matej, Pejić, Milan, Schön, Johann Christian, "Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach" in Zeitschrift für anorganische und allgemeine Chemie, 648, no. 23 (2022):e202200198,
https://doi.org/10.1002/zaac.202200198 . .

TY  - JOUR
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Pejić, Milan
AU  - Zagorac, Jelena B.
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10474
AB  - Recently predicted Cr2SiN4 phases have been further investigated using ab initio methods to explore their behavior under extreme conditions of pressure. Thermodynamic functions for several different modifications have been calculated for the pressure range from 0 to 10 GPa using the GGAPBE functional. Detailed analysis of the mechanical properties under pressure has been performed using the CRYSTAL solid-state quantum-chemical program. The change in volume, energy, and bulk modulus with pressure elevation has been discussed for each of the phases investigated within this study. The highest value of bulk modulus is found in the equilibrium spinel type modification showing the highest capacity of resistance to volume change under pressure. As this material could potentially have a very wide industrial and technological application, these findings could be of great importance as they provide more insight into this novel Cr2SiN4 compound, and especially its behaviour in the extreme environment.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - DFT study of the Cr2SiN4 under extreme pressure conditions
VL  - 3
IS  - 1
SP  - 9
EP  - 18
UR  - https://hdl.handle.net/21.15107/rcub_vinar_10474
ER  - 

@article{
author = "Škundrić, Tamara and Zagorac, Dejan and Pejić, Milan and Zagorac, Jelena B. and Matović, Branko",
year = "2022",
abstract = "Recently predicted Cr2SiN4 phases have been further investigated using ab initio methods to explore their behavior under extreme conditions of pressure. Thermodynamic functions for several different modifications have been calculated for the pressure range from 0 to 10 GPa using the GGAPBE functional. Detailed analysis of the mechanical properties under pressure has been performed using the CRYSTAL solid-state quantum-chemical program. The change in volume, energy, and bulk modulus with pressure elevation has been discussed for each of the phases investigated within this study. The highest value of bulk modulus is found in the equilibrium spinel type modification showing the highest capacity of resistance to volume change under pressure. As this material could potentially have a very wide industrial and technological application, these findings could be of great importance as they provide more insight into this novel Cr2SiN4 compound, and especially its behaviour in the extreme environment.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "DFT study of the Cr2SiN4 under extreme pressure conditions",
volume = "3",
number = "1",
pages = "9-18",
url = "https://hdl.handle.net/21.15107/rcub_vinar_10474"
}

Škundrić, T., Zagorac, D., Pejić, M., Zagorac, J. B.,& Matović, B.. (2022). DFT study of the Cr2SiN4 under extreme pressure conditions. in Journal of Innovative Materials in Extreme Conditions, 3(1), 9-18.
https://hdl.handle.net/21.15107/rcub_vinar_10474

Škundrić T, Zagorac D, Pejić M, Zagorac JB, Matović B. DFT study of the Cr2SiN4 under extreme pressure conditions. in Journal of Innovative Materials in Extreme Conditions. 2022;3(1):9-18.
https://hdl.handle.net/21.15107/rcub_vinar_10474 .

Škundrić, Tamara, Zagorac, Dejan, Pejić, Milan, Zagorac, Jelena B., Matović, Branko, "DFT study of the Cr2SiN4 under extreme pressure conditions" in Journal of Innovative Materials in Extreme Conditions, 3, no. 1 (2022):9-18,
https://hdl.handle.net/21.15107/rcub_vinar_10474 .

TY  - JOUR
AU  - Fonović, Matej
AU  - Zagorac, Dejan
AU  - Pejić, Milan
AU  - Zagorac, Jelena B.
AU  - Schön, Christian J.
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10475
AB  - Theoretical modifications of ScOCl at extreme thermodynamic conditions have been identified and are studied as an example of rare earth element (RRE) compounds. Global optimizations with empirical potentials and local optimizations on the ab initio level were performed, leading to the identification of four new structure candidates on the energy landscape that are expected to be relevant under extreme conditions. The structural, as well as electronic properties of these polymorphs, have been investigated and compared with the modifications of the structure under standard conditions. Such theoretical explorations are very important since literature data regarding ScOCl is rather scarce, although ScOCl and the rare-earth elements (REEs) in general have a wide range of applications; for example, scandium is used in solid oxide fuel cells and could be used for potential future applications in photocatalysis or electronic devices, while oxyhalides of transition metals and REEs exhibit interesting magnetic and electronic properties.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds
VL  - 3
IS  - 1
SP  - 19
EP  - 29
UR  - https://hdl.handle.net/21.15107/rcub_vinar_10475
ER  - 

@article{
author = "Fonović, Matej and Zagorac, Dejan and Pejić, Milan and Zagorac, Jelena B. and Schön, Christian J.",
year = "2022",
abstract = "Theoretical modifications of ScOCl at extreme thermodynamic conditions have been identified and are studied as an example of rare earth element (RRE) compounds. Global optimizations with empirical potentials and local optimizations on the ab initio level were performed, leading to the identification of four new structure candidates on the energy landscape that are expected to be relevant under extreme conditions. The structural, as well as electronic properties of these polymorphs, have been investigated and compared with the modifications of the structure under standard conditions. Such theoretical explorations are very important since literature data regarding ScOCl is rather scarce, although ScOCl and the rare-earth elements (REEs) in general have a wide range of applications; for example, scandium is used in solid oxide fuel cells and could be used for potential future applications in photocatalysis or electronic devices, while oxyhalides of transition metals and REEs exhibit interesting magnetic and electronic properties.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds",
volume = "3",
number = "1",
pages = "19-29",
url = "https://hdl.handle.net/21.15107/rcub_vinar_10475"
}

Fonović, M., Zagorac, D., Pejić, M., Zagorac, J. B.,& Schön, C. J.. (2022). Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds. in Journal of Innovative Materials in Extreme Conditions, 3(1), 19-29.
https://hdl.handle.net/21.15107/rcub_vinar_10475

Fonović M, Zagorac D, Pejić M, Zagorac JB, Schön CJ. Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds. in Journal of Innovative Materials in Extreme Conditions. 2022;3(1):19-29.
https://hdl.handle.net/21.15107/rcub_vinar_10475 .

Fonović, Matej, Zagorac, Dejan, Pejić, Milan, Zagorac, Jelena B., Schön, Christian J., "Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds" in Journal of Innovative Materials in Extreme Conditions, 3, no. 1 (2022):19-29,
https://hdl.handle.net/21.15107/rcub_vinar_10475 .

TY  - JOUR
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Pejić, Milan
AU  - Zagorac, Jelena B.
AU  - Matović, Branko
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10476
AB  - Calculations of band structure and electronic density distribution near Fermi energy have been performed for complex nanoporous oxide mayenite 12CaO·7Al2O3 (C12A7) on the ab initio level. The electronic structure of mayenite doped with selected cations from the 1st and 2nd group of the periodic table of elements (Na+ , Cs+ , Mg2+ , and Ba2+) have also been calculated in order to estimate the effect of cationic doping on structural, electronic, and optical properties of mayenite. Partial and complete substitution of the interstitial oxygen anions (there are two O2- anions per unit cell) with electrons (e- “doping”) is also considered in ab initio calculations to observe differences in electronic structure (such as band gap and Fermi level) during the transition from insulator (regular mayenite crystal with O 2- anions in interstitial places) to electride.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions
VL  - 3
IS  - 1
SP  - 30
EP  - 42
UR  - https://hdl.handle.net/21.15107/rcub_vinar_10476
ER  - 

@article{
author = "Škundrić, Tamara and Zagorac, Dejan and Pejić, Milan and Zagorac, Jelena B. and Matović, Branko",
year = "2022",
abstract = "Calculations of band structure and electronic density distribution near Fermi energy have been performed for complex nanoporous oxide mayenite 12CaO·7Al2O3 (C12A7) on the ab initio level. The electronic structure of mayenite doped with selected cations from the 1st and 2nd group of the periodic table of elements (Na+ , Cs+ , Mg2+ , and Ba2+) have also been calculated in order to estimate the effect of cationic doping on structural, electronic, and optical properties of mayenite. Partial and complete substitution of the interstitial oxygen anions (there are two O2- anions per unit cell) with electrons (e- “doping”) is also considered in ab initio calculations to observe differences in electronic structure (such as band gap and Fermi level) during the transition from insulator (regular mayenite crystal with O 2- anions in interstitial places) to electride.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions",
volume = "3",
number = "1",
pages = "30-42",
url = "https://hdl.handle.net/21.15107/rcub_vinar_10476"
}

Škundrić, T., Zagorac, D., Pejić, M., Zagorac, J. B.,& Matović, B.. (2022). Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions. in Journal of Innovative Materials in Extreme Conditions, 3(1), 30-42.
https://hdl.handle.net/21.15107/rcub_vinar_10476

Škundrić T, Zagorac D, Pejić M, Zagorac JB, Matović B. Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions. in Journal of Innovative Materials in Extreme Conditions. 2022;3(1):30-42.
https://hdl.handle.net/21.15107/rcub_vinar_10476 .

Škundrić, Tamara, Zagorac, Dejan, Pejić, Milan, Zagorac, Jelena B., Matović, Branko, "Theoretical study of ground state properties of Na+ , Cs+ , Mg2+ AND Ba2+ doped mayenite and its electride forms under extreme conditions" in Journal of Innovative Materials in Extreme Conditions, 3, no. 1 (2022):30-42,
https://hdl.handle.net/21.15107/rcub_vinar_10476 .

TY  - JOUR
AU  - Pejić, Milan
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Matović, Branko
AU  - Schön, Johann Christian
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10563
AB  - Crystal structure prediction has been performed via the global exploration of the energy landscape of lanthanum oxyiodide (LaOI), using simulated annealing and involving over one million local optimizations. Afterwards, the most promising structure candidates among the minima found were subjected to local optimizations on ab initio level. Density functional theory (DFT) calculations were performed, using the GGA-PBE functional, together with the hybrid HSE06 exchange-correlation functional. Seven most relevant low-energy minima were found after the final ab initio relaxation. The global minimum found corresponds to the α-LaOI tetragonal structure in agreement with previous experimental and theoretical reports. The prediction of the additional β-, γ-, δ-, ϵ-, ζ-, and η-LaOI modifications demonstrate the rich diversity of local cation-anion coordinations and structure types ranging from cubic and tetragonal, over rhombohedral and orthorhombic to monoclinic symmetry. Moreover, there are many previous experimental reports on related structures in the lanthanide oxyfluorides, which might guide possible future syntheses of LaOI-modifications. A successful synthesis of these novel LaOI materials could have multiple technological applications ranging from nano- and bio-materials to medicine, solid oxide fuel cells and photocatalytic materials.
T2  - Zeitschrift für anorganische und allgemeine Chemie
T1  - Structure prediction via global energy landscape exploration of the ternary rare-earth compound LaOI
VL  - 648
IS  - 24
SP  - e202200308
DO  - 10.1002/zaac.202200308
ER  - 

@article{
author = "Pejić, Milan and Zagorac, Dejan and Zagorac, Jelena B. and Matović, Branko and Schön, Johann Christian",
year = "2022",
abstract = "Crystal structure prediction has been performed via the global exploration of the energy landscape of lanthanum oxyiodide (LaOI), using simulated annealing and involving over one million local optimizations. Afterwards, the most promising structure candidates among the minima found were subjected to local optimizations on ab initio level. Density functional theory (DFT) calculations were performed, using the GGA-PBE functional, together with the hybrid HSE06 exchange-correlation functional. Seven most relevant low-energy minima were found after the final ab initio relaxation. The global minimum found corresponds to the α-LaOI tetragonal structure in agreement with previous experimental and theoretical reports. The prediction of the additional β-, γ-, δ-, ϵ-, ζ-, and η-LaOI modifications demonstrate the rich diversity of local cation-anion coordinations and structure types ranging from cubic and tetragonal, over rhombohedral and orthorhombic to monoclinic symmetry. Moreover, there are many previous experimental reports on related structures in the lanthanide oxyfluorides, which might guide possible future syntheses of LaOI-modifications. A successful synthesis of these novel LaOI materials could have multiple technological applications ranging from nano- and bio-materials to medicine, solid oxide fuel cells and photocatalytic materials.",
journal = "Zeitschrift für anorganische und allgemeine Chemie",
title = "Structure prediction via global energy landscape exploration of the ternary rare-earth compound LaOI",
volume = "648",
number = "24",
pages = "e202200308",
doi = "10.1002/zaac.202200308"
}

Pejić, M., Zagorac, D., Zagorac, J. B., Matović, B.,& Schön, J. C.. (2022). Structure prediction via global energy landscape exploration of the ternary rare-earth compound LaOI. in Zeitschrift für anorganische und allgemeine Chemie, 648(24), e202200308.
https://doi.org/10.1002/zaac.202200308

Pejić M, Zagorac D, Zagorac JB, Matović B, Schön JC. Structure prediction via global energy landscape exploration of the ternary rare-earth compound LaOI. in Zeitschrift für anorganische und allgemeine Chemie. 2022;648(24):e202200308.
doi:10.1002/zaac.202200308 .

Pejić, Milan, Zagorac, Dejan, Zagorac, Jelena B., Matović, Branko, Schön, Johann Christian, "Structure prediction via global energy landscape exploration of the ternary rare-earth compound LaOI" in Zeitschrift für anorganische und allgemeine Chemie, 648, no. 24 (2022):e202200308,
https://doi.org/10.1002/zaac.202200308 . .

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Pejić, Milan
AU  - Matović, Branko
AU  - Schön, Johann Christian
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10250
AB  - We report on a new class of ZnO/ZnS nanomaterials based on the wurtzite/sphalerite architecture with improved electronic properties. Semiconducting properties of pristine ZnO and ZnS compounds and mixed ZnO1−xSx nanomaterials have been investigated using ab initio methods. In particular, we present the results of our theoretical investigation on the electronic structure of the ZnO1−xSx (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66, and 0.75) nanocrystalline polytypes (2H, 3C, 4H, 5H, 6H, 8H, 9R, 12R, and 15R) calculated using hybrid PBE0 and HSE06 functionals. The main observations are the possibility of alternative polytypic nanomaterials, the effects of structural features of such polytypic nanostructures on semiconducting properties of ZnO/ZnS nanomaterials, the ability to tune the band gap as a function of sulfur content, as well as the influence of the location of sulfur layers in the structure that can dramatically affect electronic properties. Our study opens new fields of ZnO/ZnS band gap engineering on a multi-scale level with possible applications in photovoltaics, light-emitting diodes, laser diodes, heterojunction solar cells, infrared detectors, thermoelectrics, or/and nanostructured ceramics.
T2  - Nanomaterials
T1  - Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials
VL  - 12
IS  - 9
SP  - 1595
DO  - 10.3390/nano12091595
ER  - 

@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Pejić, Milan and Matović, Branko and Schön, Johann Christian",
year = "2022",
abstract = "We report on a new class of ZnO/ZnS nanomaterials based on the wurtzite/sphalerite architecture with improved electronic properties. Semiconducting properties of pristine ZnO and ZnS compounds and mixed ZnO1−xSx nanomaterials have been investigated using ab initio methods. In particular, we present the results of our theoretical investigation on the electronic structure of the ZnO1−xSx (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66, and 0.75) nanocrystalline polytypes (2H, 3C, 4H, 5H, 6H, 8H, 9R, 12R, and 15R) calculated using hybrid PBE0 and HSE06 functionals. The main observations are the possibility of alternative polytypic nanomaterials, the effects of structural features of such polytypic nanostructures on semiconducting properties of ZnO/ZnS nanomaterials, the ability to tune the band gap as a function of sulfur content, as well as the influence of the location of sulfur layers in the structure that can dramatically affect electronic properties. Our study opens new fields of ZnO/ZnS band gap engineering on a multi-scale level with possible applications in photovoltaics, light-emitting diodes, laser diodes, heterojunction solar cells, infrared detectors, thermoelectrics, or/and nanostructured ceramics.",
journal = "Nanomaterials",
title = "Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials",
volume = "12",
number = "9",
pages = "1595",
doi = "10.3390/nano12091595"
}

Zagorac, D., Zagorac, J. B., Pejić, M., Matović, B.,& Schön, J. C.. (2022). Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials. in Nanomaterials, 12(9), 1595.
https://doi.org/10.3390/nano12091595

Zagorac D, Zagorac JB, Pejić M, Matović B, Schön JC. Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials. in Nanomaterials. 2022;12(9):1595.
doi:10.3390/nano12091595 .

Zagorac, Dejan, Zagorac, Jelena B., Pejić, Milan, Matović, Branko, Schön, Johann Christian, "Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials" in Nanomaterials, 12, no. 9 (2022):1595,
https://doi.org/10.3390/nano12091595 . .

TY  - JOUR
AU  - Pejić, Milan
AU  - Pržulj, Željko
AU  - Čevizović, Dalibor
AU  - Lazarides, Nikos
AU  - Tsironis, Giorgos P.
AU  - Ivić, Zoran
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10524
AB  - We study quantum features of electromagnetic radiation propagating in a one-dimensional superconducting quantum metamaterial composed of an infinite chain of charge qubits placed within two stripe massive superconducting resonators. The quantum-mechanical model is derived assuming weak fields and that, at low temperatures, each qubit is either unoccupied or occupied by a single Cooper pair. We demonstrate the emergence of two bands of single-photon qubit bound states with the energies lying outside the photon continuum—one is above and the second slightly below the linear photon band. The higher energy band varies slowly with the qubit-photon center of mass quasimomentum. It becomes practically flat provided that the electromagnetic energy is far below the Josephson energy when the latter is small compared to the charging energy. The dispersion of the lower band is practically identical to that of free photons. The emergence of bound states may cause radiation trapping indicating possible applicability for the control of photon transport in superconducting qubit-based artificial media.
T2  - Physical Review B
T1  - Qubit-photon bound states in superconducting metamaterials
VL  - 105
IS  - 23
SP  - 235439
DO  - 10.1103/PhysRevB.105.235439
ER  - 

@article{
author = "Pejić, Milan and Pržulj, Željko and Čevizović, Dalibor and Lazarides, Nikos and Tsironis, Giorgos P. and Ivić, Zoran",
year = "2022",
abstract = "We study quantum features of electromagnetic radiation propagating in a one-dimensional superconducting quantum metamaterial composed of an infinite chain of charge qubits placed within two stripe massive superconducting resonators. The quantum-mechanical model is derived assuming weak fields and that, at low temperatures, each qubit is either unoccupied or occupied by a single Cooper pair. We demonstrate the emergence of two bands of single-photon qubit bound states with the energies lying outside the photon continuum—one is above and the second slightly below the linear photon band. The higher energy band varies slowly with the qubit-photon center of mass quasimomentum. It becomes practically flat provided that the electromagnetic energy is far below the Josephson energy when the latter is small compared to the charging energy. The dispersion of the lower band is practically identical to that of free photons. The emergence of bound states may cause radiation trapping indicating possible applicability for the control of photon transport in superconducting qubit-based artificial media.",
journal = "Physical Review B",
title = "Qubit-photon bound states in superconducting metamaterials",
volume = "105",
number = "23",
pages = "235439",
doi = "10.1103/PhysRevB.105.235439"
}

Pejić, M., Pržulj, Ž., Čevizović, D., Lazarides, N., Tsironis, G. P.,& Ivić, Z.. (2022). Qubit-photon bound states in superconducting metamaterials. in Physical Review B, 105(23), 235439.
https://doi.org/10.1103/PhysRevB.105.235439

Pejić M, Pržulj Ž, Čevizović D, Lazarides N, Tsironis GP, Ivić Z. Qubit-photon bound states in superconducting metamaterials. in Physical Review B. 2022;105(23):235439.
doi:10.1103/PhysRevB.105.235439 .

Pejić, Milan, Pržulj, Željko, Čevizović, Dalibor, Lazarides, Nikos, Tsironis, Giorgos P., Ivić, Zoran, "Qubit-photon bound states in superconducting metamaterials" in Physical Review B, 105, no. 23 (2022):235439,
https://doi.org/10.1103/PhysRevB.105.235439 . .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zagorac, Dejan
AU  - Jovanović, Dušica
AU  - Pejić, Milan
AU  - Škundrić, Tamara
AU  - Matović, Branko
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9969
AB  - Recently predicted α-phase in the Ce2ON2 compound has been further investigated using ab initio methods. The structural properties of the α-Ce2ON2 have been investigated and compared with the related AlCo2Pr2 structure. Mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh’s criterion, and hardness are calculated in the pressure range from 0 to 10 GPa. Also, electronic properties are calculated at the same pressure conditions using DFT-LDA approximation and the characteristic band structure has been analyzed.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions
VL  - 2
IS  - 2
SP  - 36
EP  - 43
UR  - https://hdl.handle.net/21.15107/rcub_vinar_9969
ER  - 

@article{
author = "Zagorac, Jelena B. and Zagorac, Dejan and Jovanović, Dušica and Pejić, Milan and Škundrić, Tamara and Matović, Branko",
year = "2021",
abstract = "Recently predicted α-phase in the Ce2ON2 compound has been further investigated using ab initio methods. The structural properties of the α-Ce2ON2 have been investigated and compared with the related AlCo2Pr2 structure. Mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh’s criterion, and hardness are calculated in the pressure range from 0 to 10 GPa. Also, electronic properties are calculated at the same pressure conditions using DFT-LDA approximation and the characteristic band structure has been analyzed.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions",
volume = "2",
number = "2",
pages = "36-43",
url = "https://hdl.handle.net/21.15107/rcub_vinar_9969"
}

Zagorac, J. B., Zagorac, D., Jovanović, D., Pejić, M., Škundrić, T.,& Matović, B.. (2021). Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions. in Journal of Innovative Materials in Extreme Conditions, 2(2), 36-43.
https://hdl.handle.net/21.15107/rcub_vinar_9969

Zagorac JB, Zagorac D, Jovanović D, Pejić M, Škundrić T, Matović B. Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions. in Journal of Innovative Materials in Extreme Conditions. 2021;2(2):36-43.
https://hdl.handle.net/21.15107/rcub_vinar_9969 .

Zagorac, Jelena B., Zagorac, Dejan, Jovanović, Dušica, Pejić, Milan, Škundrić, Tamara, Matović, Branko, "Ab Initio Investigations and Behaviour of the α-Ce2ON2 Phase in the Extreme Pressure Conditions" in Journal of Innovative Materials in Extreme Conditions, 2, no. 2 (2021):36-43,
https://hdl.handle.net/21.15107/rcub_vinar_9969 .

TY  - JOUR
AU  - Škundrić, Tamara
AU  - Zagorac, Dejan
AU  - Schön, Johann Christian
AU  - Pejić, Milan
AU  - Matović, Branko
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9899
AB  - A number of studies have indicated that the implementation of Si in CrN can significantly improve its performance as a protective coating. As has been shown, the Cr-Si-N coating is comprised of two phases, where nanocrystalline CrN is embedded in a Si3N4 amorphous matrix. However, these earlier experimental studies reported only Cr-Si-N in thin films. Here, we present the first investigation of possible bulk Cr-Si-N phases of composition Cr2SiN4. To identify the possible modifications, we performed global explorations of the energy landscape combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method. After ab initio structural refinement, several promising low energy structure candidates were confirmed on both the GGA-PBE and the LDA-PZ levels of calculation. Global optimization yielded six energetically favorable structures and five modifications possible to be observed in extreme conditions. Data mining based searches produced nine candidates selected as the most relevant ones, with one of them representing the global minimum in the Cr2SiN4. Additionally, employing the Primitive Cell approach for Atom Exchange (PCAE) method, we found three more promising candidates in this system, two of which are monoclinic structures, which is in good agreement with results from the closely related Si3N4 system, where some novel monoclinic phases have been predicted in the past.
T2  - Crystals
T1  - Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method
VL  - 11
IS  - 8
SP  - 891
DO  - 10.3390/cryst11080891
ER  - 

@article{
author = "Škundrić, Tamara and Zagorac, Dejan and Schön, Johann Christian and Pejić, Milan and Matović, Branko",
year = "2021",
abstract = "A number of studies have indicated that the implementation of Si in CrN can significantly improve its performance as a protective coating. As has been shown, the Cr-Si-N coating is comprised of two phases, where nanocrystalline CrN is embedded in a Si3N4 amorphous matrix. However, these earlier experimental studies reported only Cr-Si-N in thin films. Here, we present the first investigation of possible bulk Cr-Si-N phases of composition Cr2SiN4. To identify the possible modifications, we performed global explorations of the energy landscape combined with data mining and the Primitive Cell approach for Atom Exchange (PCAE) method. After ab initio structural refinement, several promising low energy structure candidates were confirmed on both the GGA-PBE and the LDA-PZ levels of calculation. Global optimization yielded six energetically favorable structures and five modifications possible to be observed in extreme conditions. Data mining based searches produced nine candidates selected as the most relevant ones, with one of them representing the global minimum in the Cr2SiN4. Additionally, employing the Primitive Cell approach for Atom Exchange (PCAE) method, we found three more promising candidates in this system, two of which are monoclinic structures, which is in good agreement with results from the closely related Si3N4 system, where some novel monoclinic phases have been predicted in the past.",
journal = "Crystals",
title = "Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method",
volume = "11",
number = "8",
pages = "891",
doi = "10.3390/cryst11080891"
}

Škundrić, T., Zagorac, D., Schön, J. C., Pejić, M.,& Matović, B.. (2021). Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method. in Crystals, 11(8), 891.
https://doi.org/10.3390/cryst11080891

Škundrić T, Zagorac D, Schön JC, Pejić M, Matović B. Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method. in Crystals. 2021;11(8):891.
doi:10.3390/cryst11080891 .

Škundrić, Tamara, Zagorac, Dejan, Schön, Johann Christian, Pejić, Milan, Matović, Branko, "Crystal Structure Prediction of the Novel Cr2SiN4 Compound via Global Optimization, Data Mining, and the PCAE Method" in Crystals, 11, no. 8 (2021):891,
https://doi.org/10.3390/cryst11080891 . .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Matović, Branko
AU  - Pejić, Milan
AU  - Milutinović, Katarina
AU  - Zagorac, Dejan
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9940
AB  - Aluminum borides have various industrial applications, used in fuels, explosives, abrasives, and as additives to consolidated materials based on boron carbide. The structure of AlB12 is similar to that of boron carbide, including almost regular icosahedrons of boron atoms. The absence of the structure data of some higher aluminum borides and the presence of a large number of reflexes in their diffraction patterns makes the identification of phase compositions very difficult and limits the possibilities of the computer modeling of the AlB12. The crystal structure of AlB12 is usually considered as tetragonal α-AlB12 (space group P43212) and orthorhombic γ-AlB12 (space group P212121) which can be synthesized from high-temperature Al-B melts. In our work, we have performed ab initio optimization of the experimentally observed Yannoni’s AlB12 using GGA-PBE functional and obtained relaxed unit cell parameters and atomic positions. Furthermore, we have predicted three different AlB12 structure candidates obtained as a result of the ICSD data mining. The most favorable structure according to total energy ranking was found in the UB12 structure type, which crystallizes in the cubic space group Fm-3m. Therefore, for the new cubic AlB12, we have calculated mechanical properties on different pressures and made the comparison with available experimental data in the AlB12 system.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Crystal Structure and Properties of Theoretically Predicted AlB12
VL  - 1
IS  - 1
SP  - 28
EP  - 36
UR  - https://hdl.handle.net/21.15107/rcub_vinar_9940
ER  - 

@article{
author = "Zagorac, Jelena B. and Matović, Branko and Pejić, Milan and Milutinović, Katarina and Zagorac, Dejan",
year = "2020",
abstract = "Aluminum borides have various industrial applications, used in fuels, explosives, abrasives, and as additives to consolidated materials based on boron carbide. The structure of AlB12 is similar to that of boron carbide, including almost regular icosahedrons of boron atoms. The absence of the structure data of some higher aluminum borides and the presence of a large number of reflexes in their diffraction patterns makes the identification of phase compositions very difficult and limits the possibilities of the computer modeling of the AlB12. The crystal structure of AlB12 is usually considered as tetragonal α-AlB12 (space group P43212) and orthorhombic γ-AlB12 (space group P212121) which can be synthesized from high-temperature Al-B melts. In our work, we have performed ab initio optimization of the experimentally observed Yannoni’s AlB12 using GGA-PBE functional and obtained relaxed unit cell parameters and atomic positions. Furthermore, we have predicted three different AlB12 structure candidates obtained as a result of the ICSD data mining. The most favorable structure according to total energy ranking was found in the UB12 structure type, which crystallizes in the cubic space group Fm-3m. Therefore, for the new cubic AlB12, we have calculated mechanical properties on different pressures and made the comparison with available experimental data in the AlB12 system.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Crystal Structure and Properties of Theoretically Predicted AlB12",
volume = "1",
number = "1",
pages = "28-36",
url = "https://hdl.handle.net/21.15107/rcub_vinar_9940"
}

Zagorac, J. B., Matović, B., Pejić, M., Milutinović, K.,& Zagorac, D.. (2020). Crystal Structure and Properties of Theoretically Predicted AlB12. in Journal of Innovative Materials in Extreme Conditions, 1(1), 28-36.
https://hdl.handle.net/21.15107/rcub_vinar_9940

Zagorac JB, Matović B, Pejić M, Milutinović K, Zagorac D. Crystal Structure and Properties of Theoretically Predicted AlB12. in Journal of Innovative Materials in Extreme Conditions. 2020;1(1):28-36.
https://hdl.handle.net/21.15107/rcub_vinar_9940 .

Zagorac, Jelena B., Matović, Branko, Pejić, Milan, Milutinović, Katarina, Zagorac, Dejan, "Crystal Structure and Properties of Theoretically Predicted AlB12" in Journal of Innovative Materials in Extreme Conditions, 1, no. 1 (2020):28-36,
https://hdl.handle.net/21.15107/rcub_vinar_9940 .