Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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 pres...sure material with application in ceramics, optical and electrical technologies.
Кључне речи:
DFT / mechanical properties / semiconductors / high pressure / barium sulphideИзвор:
Processing and Application of Ceramics, 2019, 13, 4, 401-410Финансирање / пројекти:
- Синтеза, процесирање и карактеризација наноструктурних материјала за примену у области енергије, механичког инжењерства, заштите животне стредине и биомедицине (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45012)
DOI: 10.2298/PAC1904401Z
ISSN: 1820-6131
WoS: 000510204700009
Scopus: 2-s2.0-85079694270
Институција/група
VinčaTY - 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 . .