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, vol.100, no.12, pp.519-525, 2022 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 100 Issue: 12
  • Publication Date: 2022
  • Doi Number: 10.1139/cjp-2022-0027
  • 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
  • Page Numbers: pp.519-525
  • Keywords: density functional theory, direct transition, elastic properties, optical anisotropy, SrTa2O6
  • Van Yüzüncü Yıl University Affiliated: Yes

Abstract

© 2022 The Author(s). Permission for reuse (free in most cases) can be obtained from copyright.com.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.