First principles investigations of structural, electronic, elastic and mechanical properties of barium sulfide from standard to extreme high pressures
Аутори
Zagorac, DejanZagorac, Jelena
Jordanov, Dragana
Rosić, Milena
Čebela, Maria
Luković, Jelena
Matović, Branko
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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 advanced electrical and optical devices. Pressure induced phase transitions of barium sulfide has been investigated. Novel BaS modifications have been calculated on ab intio level using Hartree-Fock, DFT and the hybrid B3LYP functional. We predict metastable BaS polymorphs which have not-yet been observed in the experiment or previous calculations. We investigate the electronic, mechanical, elastic, vibrational and thermodynamical properties of BaS and our calculations were in very good agreement with previous experimental and theoretical observations. Furthermore, we investigate the electronic properties of experimentally known struc-tures, as well as novel predicted modifications of BaS at extreme pressure conditions. In this way, we address new possibilities of... synthesizing BaS and possible band gap tuning which can have great applications in opto-electrical technologies.
Извор:
YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro, 2018, 54-Издавач:
- Belgrade : Materials Research Society of Serbia
Финансирање / 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)
Колекције
Институција/група
VinčaTY - CONF AU - Zagorac, Dejan AU - Zagorac, Jelena AU - Jordanov, Dragana AU - Rosić, Milena AU - Čebela, Maria AU - Luković, Jelena AU - Matović, Branko PY - 2018 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11521 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 advanced electrical and optical devices. Pressure induced phase transitions of barium sulfide has been investigated. Novel BaS modifications have been calculated on ab intio level using Hartree-Fock, DFT and the hybrid B3LYP functional. We predict metastable BaS polymorphs which have not-yet been observed in the experiment or previous calculations. We investigate the electronic, mechanical, elastic, vibrational and thermodynamical properties of BaS and our calculations were in very good agreement with previous experimental and theoretical observations. Furthermore, we investigate the electronic properties of experimentally known struc-tures, as well as novel predicted modifications of BaS at extreme pressure conditions. In this way, we address new possibilities of synthesizing BaS and possible band gap tuning which can have great applications in opto-electrical technologies. PB - Belgrade : Materials Research Society of Serbia C3 - YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro T1 - First principles investigations of structural, electronic, elastic and mechanical properties of barium sulfide from standard to extreme high pressures SP - 54 UR - https://hdl.handle.net/21.15107/rcub_vinar_11521 ER -
@conference{ author = "Zagorac, Dejan and Zagorac, Jelena and Jordanov, Dragana and Rosić, Milena and Čebela, Maria and Luković, Jelena and Matović, Branko", year = "2018", 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 advanced electrical and optical devices. Pressure induced phase transitions of barium sulfide has been investigated. Novel BaS modifications have been calculated on ab intio level using Hartree-Fock, DFT and the hybrid B3LYP functional. We predict metastable BaS polymorphs which have not-yet been observed in the experiment or previous calculations. We investigate the electronic, mechanical, elastic, vibrational and thermodynamical properties of BaS and our calculations were in very good agreement with previous experimental and theoretical observations. Furthermore, we investigate the electronic properties of experimentally known struc-tures, as well as novel predicted modifications of BaS at extreme pressure conditions. In this way, we address new possibilities of synthesizing BaS and possible band gap tuning which can have great applications in opto-electrical technologies.", publisher = "Belgrade : Materials Research Society of Serbia", journal = "YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro", title = "First principles investigations of structural, electronic, elastic and mechanical properties of barium sulfide from standard to extreme high pressures", pages = "54", url = "https://hdl.handle.net/21.15107/rcub_vinar_11521" }
Zagorac, D., Zagorac, J., Jordanov, D., Rosić, M., Čebela, M., Luković, J.,& Matović, B.. (2018). First principles investigations of structural, electronic, elastic and mechanical properties of barium sulfide from standard to extreme high pressures. in YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro Belgrade : Materials Research Society of Serbia., 54. https://hdl.handle.net/21.15107/rcub_vinar_11521
Zagorac D, Zagorac J, Jordanov D, Rosić M, Čebela M, Luković J, Matović B. First principles investigations of structural, electronic, elastic and mechanical properties of barium sulfide from standard to extreme high pressures. in YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro. 2018;:54. https://hdl.handle.net/21.15107/rcub_vinar_11521 .
Zagorac, Dejan, Zagorac, Jelena, Jordanov, Dragana, Rosić, Milena, Čebela, Maria, Luković, Jelena, Matović, Branko, "First principles investigations of structural, electronic, elastic and mechanical properties of barium sulfide from standard to extreme high pressures" in YUCOMAT 2018 : 20th Annual Conference YUCOMAT 2018 : programme and the book of abstracts; September 3-7, 2018; Herceg Novi, Montenegro (2018):54, https://hdl.handle.net/21.15107/rcub_vinar_11521 .