First principles study of the vibrational and thermo-elastic properties of BaScO3 perovskite oxide
Yükleniyor...
Dosyalar
Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
American Institute of Physics Inc.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The vibrational and thermo-elastic properties of BaScO3 compound have been investigated using Density Functional Theory (DFT) with Vienna Ab initio Simulation Package (VASP). Perovskite materials could crystallize in five possible crystal structures: orthorhombic, tetragonal, rhombohedral, hexagonal, and cubic. Therefore, BaScO3 has been investigated for these five possible crystal structures and the most stable phase has been determined as the orthorhombic phase. Then, the vibrational properties have been calculated and dynamical stability of the most stable phase of BaScO3 has been determined. In addition, thermo-elastic properties have been studied in the temperature range between 0 to 1000 K and pressure range between 0 to 20 GPa. As we know up to date, this is the first investigation of the vibrational and thermo-elastic properties of BaScO3 compound that could direct the future studies. © 2019 Author(s).
Açıklama
Turkish Physical Society 35th International Physics Congress, TPS 2019 -- 4 September 2019 through 8 September 2019 -- -- 155472
Anahtar Kelimeler
Kaynak
WoS Q Değeri
N/A
Scopus Q Değeri
Q4
Cilt
2178
Sayı
Künye
Gencer, A., Sürücü, G. & Turkish Physical Society 35th International Physics Congress, TPS 2019. (November 25, 2019). First principles study of the vibrational and thermo-elastic properties of BaScO3 perovskite oxide. Aip Conference Proceedings, 2178.
