Comprehensive theoretical investigation of electronic, structural, optical, elastic, and thermodynamic properties of orthorhombic SrTa2O6 compound

Erzen M., Aycibin M., Akkuş H.

CANADIAN JOURNAL OF PHYSICS, 2022 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1139/cjp-2022-00271
  • Dergi Adı: CANADIAN JOURNAL OF PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Applied Science & Technology Source, Chemical Abstracts Core, Communication Abstracts, Computer & Applied Sciences, Environment Index, Metadex, zbMATH, Civil Engineering Abstracts
  • Anahtar Kelimeler: density functional theory, elastic properties, direct transition, optical anisotropy, THIN-FILMS, PSEUDOPOTENTIALS, TEMPERATURE, CRYSTAL
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

The structural, optical, dynamic, elastic, and thermodynamical properties of orthorhombic SrTa2O6 were computed using density functional theory via two computation codes, namely Wien2k and ABINIT. The findings reveal that SrTa2O6 is a wide bandgap semiconductor with 4.6 eV using the TB-mBJ approximation. The results of bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy factors, and Debye's temperature were obtained and discussed in detail. Moreover, The ductile behavior and structural stability mechanism were also explained.