Comprehensive theoretical investigation of electronic, structural, optical, elastic, and thermodynamic properties of orthorhombic SrTa<sub>2</sub>O<sub>6</sub> compound-Reference-Cited by-同舟云学术

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

Published:2022-12-01 Issue:12 Volume:100 Page:519-525
ISSN:0008-4204
Container-title:Canadian Journal of Physics
language:en
Short-container-title:Can. J. Phys.

Author:

Erzen Mehmet¹²,Aycibin Murat¹³,Akkus Harun¹

Affiliation:

1. Department of Physics, Faculty of Science, Van Yuzuncu Yil University, 65080 Van, Turkey

2. Department of Physics, Institute of Natural and Applied Sciences, Van Yuzuncu Yil University, 65080 Van, Turkey

3. Vocational School of Technical Sciences, Department of Medical Services and Techniques, Mersin University, 33334Mersin, Turkey

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.

Publisher

Canadian Science Publishing

Subject

General Physics and Astronomy

Link

https://cdnsciencepub.com/doi/pdf/10.1139/cjp-2022-0027

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