TY  - JOUR
AU  - Luković, Jelena M.
AU  - Zagorac, Dejan
AU  - Schoen, J. Christian
AU  - Zagorac, Jelena B.
AU  - Jordanov, Dragana
AU  - Volkov-Husović, Tatjana
AU  - Matović, Branko
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1868
AB  - Transition metal silicides have attracted great attention due to their potential applications in microelectronics, ceramics, and the aerospace industry. In this study, experimental and theoretical investigations of tungsten based silicides were performed. Tungsten disilicide (WSi2) was synthesized by simple thermal treatment at 1350 degrees C for 4 h in an argon atmosphere. These optimal synthesis conditions were obtained by variation of temperatures and times of heating, and the structure of the final synthesized compound was determined by XRPD analysis. In addition, new modifications for WSi2 were proposed and investigated using first-principles calculations within density-functional theory (DFT). Both LDA and PBE calculations show excellent agreement with experimental observations and previous calculations for the existing modifications, where available.
T2  - Zeitschrift fur Anorganische und Allgemeine Chemie
T1  - Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures
VL  - 643
IS  - 23
SP  - 2088
EP  - 2094
DO  - 10.1002/zaac.201700329
ER  - 

@article{
author = "Luković, Jelena M. and Zagorac, Dejan and Schoen, J. Christian and Zagorac, Jelena B. and Jordanov, Dragana and Volkov-Husović, Tatjana and Matović, Branko",
year = "2017",
abstract = "Transition metal silicides have attracted great attention due to their potential applications in microelectronics, ceramics, and the aerospace industry. In this study, experimental and theoretical investigations of tungsten based silicides were performed. Tungsten disilicide (WSi2) was synthesized by simple thermal treatment at 1350 degrees C for 4 h in an argon atmosphere. These optimal synthesis conditions were obtained by variation of temperatures and times of heating, and the structure of the final synthesized compound was determined by XRPD analysis. In addition, new modifications for WSi2 were proposed and investigated using first-principles calculations within density-functional theory (DFT). Both LDA and PBE calculations show excellent agreement with experimental observations and previous calculations for the existing modifications, where available.",
journal = "Zeitschrift fur Anorganische und Allgemeine Chemie",
title = "Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures",
volume = "643",
number = "23",
pages = "2088-2094",
doi = "10.1002/zaac.201700329"
}

Luković, J. M., Zagorac, D., Schoen, J. C., Zagorac, J. B., Jordanov, D., Volkov-Husović, T.,& Matović, B.. (2017). Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures. in Zeitschrift fur Anorganische und Allgemeine Chemie, 643(23), 2088-2094.
https://doi.org/10.1002/zaac.201700329

Luković JM, Zagorac D, Schoen JC, Zagorac JB, Jordanov D, Volkov-Husović T, Matović B. Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures. in Zeitschrift fur Anorganische und Allgemeine Chemie. 2017;643(23):2088-2094.
doi:10.1002/zaac.201700329 .

Luković, Jelena M., Zagorac, Dejan, Schoen, J. Christian, Zagorac, Jelena B., Jordanov, Dragana, Volkov-Husović, Tatjana, Matović, Branko, "Tungsten Disilicide (WSi2): Synthesis, Characterization, and Prediction of New Crystal Structures" in Zeitschrift fur Anorganische und Allgemeine Chemie, 643, no. 23 (2017):2088-2094,
https://doi.org/10.1002/zaac.201700329 . .

TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zagorac, Dejan
AU  - Zarubica, Aleksandra R.
AU  - Schoen, J. Christian
AU  - Djuris, Katarina
AU  - Matović, Branko
PY  - 2014
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/150
AB  - We have performed a crystal structure prediction study of CaMnO3 focusing on structures generated by octahedral tilting according to group-subgroup relations from the ideal perovskite type (Pm (3) over barm), which is the aristotype of the experimentally known CaMnO3 compound in the Pnma space group. Furthermore, additional structure candidates have been obtained using data mining. For each of the structure candidates, a local optimization on the ab initio level using density-functional theory (LDA, hybrid B3LYP) and the Hartree--Fock (HF) method was performed, and we find that several of the modifications may be experimentally accessible. In the high-pressure regime, we identify a post-perovskite phase in the CaIrO3 type, not previously observed in CaMnO3. Similarly, calculations at effective negative pressure predict a phase transition from the orthorhombic perovskite to an ilmenite-type (FeTiO3) modification of CaMnO3.
T2  - Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
T1  - Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach
VL  - 70
SP  - 809
EP  - 819
DO  - 10.1107/S2052520614013122
ER  - 

@article{
author = "Zagorac, Jelena B. and Zagorac, Dejan and Zarubica, Aleksandra R. and Schoen, J. Christian and Djuris, Katarina and Matović, Branko",
year = "2014",
abstract = "We have performed a crystal structure prediction study of CaMnO3 focusing on structures generated by octahedral tilting according to group-subgroup relations from the ideal perovskite type (Pm (3) over barm), which is the aristotype of the experimentally known CaMnO3 compound in the Pnma space group. Furthermore, additional structure candidates have been obtained using data mining. For each of the structure candidates, a local optimization on the ab initio level using density-functional theory (LDA, hybrid B3LYP) and the Hartree--Fock (HF) method was performed, and we find that several of the modifications may be experimentally accessible. In the high-pressure regime, we identify a post-perovskite phase in the CaIrO3 type, not previously observed in CaMnO3. Similarly, calculations at effective negative pressure predict a phase transition from the orthorhombic perovskite to an ilmenite-type (FeTiO3) modification of CaMnO3.",
journal = "Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials",
title = "Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach",
volume = "70",
pages = "809-819",
doi = "10.1107/S2052520614013122"
}

Zagorac, J. B., Zagorac, D., Zarubica, A. R., Schoen, J. C., Djuris, K.,& Matović, B.. (2014). Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach. in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 70, 809-819.
https://doi.org/10.1107/S2052520614013122

Zagorac JB, Zagorac D, Zarubica AR, Schoen JC, Djuris K, Matović B. Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach. in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 2014;70:809-819.
doi:10.1107/S2052520614013122 .

Zagorac, Jelena B., Zagorac, Dejan, Zarubica, Aleksandra R., Schoen, J. Christian, Djuris, Katarina, Matović, Branko, "Prediction of possible CaMnO3 modifications using an ab initio minimization data-mining approach" in Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 70 (2014):809-819,
https://doi.org/10.1107/S2052520614013122 . .