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

  • Publication Type: Article / Article
  • Publication Date: 2022
  • Doi Number: 10.1139/cjp-2022-00271
  • Journal Name: CANADIAN JOURNAL OF PHYSICS
  • Journal Indexes: 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
  • Keywords: density functional theory, elastic properties, direct transition, optical anisotropy, THIN-FILMS, PSEUDOPOTENTIALS, TEMPERATURE, CRYSTAL
  • Van Yüzüncü Yıl University Affiliated: Yes

Abstract

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.