Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level
Само за регистроване кориснике
2017
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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.
Извор:
Inorganic Chemistry, 2017, 56, 17, 10644-10654Финансирање / 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)
- Истраживање интерметалика и полупроводника и могућа примена у обновљивим изворима енергије (RS-MESTD-Basic Research (BR or ON)-171001)
DOI: 10.1021/acs.inorgchem.7b01617
ISSN: 0020-1669; 1520-510X
PubMed: 28836771
WoS: 000410005600058
Scopus: 2-s2.0-85028934357
Колекције
Институција/група
VinčaTY - 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 . .