TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Doll, Klaus
AU  - Čebela, Maria
AU  - Matović, Branko
PY  - 2019
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8839
AB  - A Density Functional Theory (DFT) study has been performed in order to investigate behaviour of barium sulfide (BaS) at high pressures, and relationship between computed properties, in great detail. Novel predicted and previously synthesized BaS modifications have been calculated using Local Density Approximations (LDA) and Generalized Gradient Approximation (GGA) functionals. In particular, a detailed investigation of structural changes and its corresponding volume effect up to 100 GPa, with gradual pressure increase, has been performed from the first principles. Band gap engineering of the experimentally observed BaS phases at high pressures has been simulated and structure-property relationship is investigated. For each of the predicted and experimentally observed BaS structures, elastic constants and mechanical properties under compression have been investigated (e.g. ductility/brittleness, hardness, anisotropy). This study offers a new perspective of barium sulphide as a high pressure material with application in ceramics, optical and electrical technologies.
T2  - Processing and Application of Ceramics
T1  - Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties
VL  - 13
IS  - 4
SP  - 401
EP  - 410
DO  - 10.2298/PAC1904401Z
ER  - 

@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Doll, Klaus and Čebela, Maria and Matović, Branko",
year = "2019",
abstract = "A Density Functional Theory (DFT) study has been performed in order to investigate behaviour of barium sulfide (BaS) at high pressures, and relationship between computed properties, in great detail. Novel predicted and previously synthesized BaS modifications have been calculated using Local Density Approximations (LDA) and Generalized Gradient Approximation (GGA) functionals. In particular, a detailed investigation of structural changes and its corresponding volume effect up to 100 GPa, with gradual pressure increase, has been performed from the first principles. Band gap engineering of the experimentally observed BaS phases at high pressures has been simulated and structure-property relationship is investigated. For each of the predicted and experimentally observed BaS structures, elastic constants and mechanical properties under compression have been investigated (e.g. ductility/brittleness, hardness, anisotropy). This study offers a new perspective of barium sulphide as a high pressure material with application in ceramics, optical and electrical technologies.",
journal = "Processing and Application of Ceramics",
title = "Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties",
volume = "13",
number = "4",
pages = "401-410",
doi = "10.2298/PAC1904401Z"
}

Zagorac, D., Zagorac, J. B., Doll, K., Čebela, M.,& Matović, B.. (2019). Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties. in Processing and Application of Ceramics, 13(4), 401-410.
https://doi.org/10.2298/PAC1904401Z

Zagorac D, Zagorac JB, Doll K, Čebela M, Matović B. Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties. in Processing and Application of Ceramics. 2019;13(4):401-410.
doi:10.2298/PAC1904401Z .

Zagorac, Dejan, Zagorac, Jelena B., Doll, Klaus, Čebela, Maria, Matović, Branko, "Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties" in Processing and Application of Ceramics, 13, no. 4 (2019):401-410,
https://doi.org/10.2298/PAC1904401Z . .

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Doll, Klaus
AU  - Zagorac, Jelena B.
AU  - Jordanov, Dragana
AU  - Matović, Branko
PY  - 2017
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/1718
AB  - Barium sulfide (BaS) is an important precursor to other barium compounds with applications from ceramics and flame retardants to luminous paints and additives, and recent research shows potential technological applications in electrical and optical devices. Under normal conditions, BaS crystallizes in the NaCl type of structure, and with the increase in pressure BaS undergoes a structural phase transition to a CsCl type modification. This study presents modeling of barium sulfide under pressure with special focus on structural aspects and electronic properties. We predict metastable BaS polymorphs which have not yet been observed in the experiment or in previous calculations, and we investigated their vibrational and thermodynamical properties. Furthermore, we investigate the electronic properties of experimentally known structures as well as novel predicted modifications of BaS on ab initio level using Hartree-Fock, GGA-PBE, and the hybrid B3LYP functional. In this way, we address new possibilities of synthesizing BaS and possible band gap tuning which can have great applications in optoelectrical technologies.
T2  - Inorganic Chemistry
T1  - Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level
VL  - 56
IS  - 17
SP  - 10644
EP  - 10654
DO  - 10.1021/acs.inorgchem.7b01617
ER  - 

@article{
author = "Zagorac, Dejan and Doll, Klaus and Zagorac, Jelena B. and Jordanov, Dragana and Matović, Branko",
year = "2017",
abstract = "Barium sulfide (BaS) is an important precursor to other barium compounds with applications from ceramics and flame retardants to luminous paints and additives, and recent research shows potential technological applications in electrical and optical devices. Under normal conditions, BaS crystallizes in the NaCl type of structure, and with the increase in pressure BaS undergoes a structural phase transition to a CsCl type modification. This study presents modeling of barium sulfide under pressure with special focus on structural aspects and electronic properties. We predict metastable BaS polymorphs which have not yet been observed in the experiment or in previous calculations, and we investigated their vibrational and thermodynamical properties. Furthermore, we investigate the electronic properties of experimentally known structures as well as novel predicted modifications of BaS on ab initio level using Hartree-Fock, GGA-PBE, and the hybrid B3LYP functional. In this way, we address new possibilities of synthesizing BaS and possible band gap tuning which can have great applications in optoelectrical technologies.",
journal = "Inorganic Chemistry",
title = "Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level",
volume = "56",
number = "17",
pages = "10644-10654",
doi = "10.1021/acs.inorgchem.7b01617"
}

Zagorac, D., Doll, K., Zagorac, J. B., Jordanov, D.,& Matović, B.. (2017). Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level. in Inorganic Chemistry, 56(17), 10644-10654.
https://doi.org/10.1021/acs.inorgchem.7b01617

Zagorac D, Doll K, Zagorac JB, Jordanov D, Matović B. Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level. in Inorganic Chemistry. 2017;56(17):10644-10654.
doi:10.1021/acs.inorgchem.7b01617 .

Zagorac, Dejan, Doll, Klaus, Zagorac, Jelena B., Jordanov, Dragana, Matović, Branko, "Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level" in Inorganic Chemistry, 56, no. 17 (2017):10644-10654,
https://doi.org/10.1021/acs.inorgchem.7b01617 . .