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Journal of Computational Electronics

Published in:

25-04-2024

Stress-induced transformation on the cubic perovskite RbTaO₃ for high-temperature applications: a DFT approach

Authors: Muhammad Riaz, Bakhat Ali, Syed Mansoor Ali, M. Ijaz Khan, M. Sana Ullah Sahar, Mubeen Shahid, Manawwer Alam

Published in: Journal of Computational Electronics | Issue 3/2024

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Abstract

Oxide perovskites (ABO₃) have fascinated researchers due to their potential applications in diverse fields because of their flexible chemistry and favourable characteristics including tunable band gap, high carrier mobility, and excellent optical properties. Here, a DFT-based study was conducted on RbTaO_3, delved into the material behaviour under varying stress ranging from 0 to 100 GPa, emphasizing its potential for advanced applications. Key findings include a reduction in the lattice parameter from 4.2084 to 3.8149 Å, and volume from 74.5334 to 55.5200 Å³, along with a band gap narrowing from 1.574 to 1.490 eV. Additionally, DOS analysis gives an understanding of the electronic transitions involving Rb-5s, Ta-5d, and O-2p states. Optically, the material showed high absorption, conductivity, and lower loss function. The mechanical stability is confirmed by Born stability criteria through elastic constants (C₁₁, C₁₂, and C₄₄). Further assessments using Poisson’s ratio, Pugh’s ratio (B/G), Frantsevich ratio, Cauchy pressure (C_P), and anisotropic factor underscore its ductility and define anisotropic behaviour. The upward trend in phonon dispersion denotes its thermal resilience. From a thermodynamic perspective, the studied material exhibits superior high-temperature stability under high-stress levels, as confirmed by Debye temperature (θ_D). Furthermore, an inverse association of enthalpy and total entropy with free energy was observed. Comprehensive analysis of RbTaO₃ under varying stress provides valuable insights and highlights its potential in electronics, advanced materials engineering, and high-temperature applications.

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Title: Stress-induced transformation on the cubic perovskite RbTaO3 for high-temperature applications: a DFT approach
Authors: Muhammad Riaz
Bakhat Ali
Syed Mansoor Ali
M. Ijaz Khan
M. Sana Ullah Sahar
Mubeen Shahid
Manawwer Alam
Publication date: 25-04-2024
Publisher: Springer US
Published in: Journal of Computational Electronics / Issue 3/2024
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-024-02166-5

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Stress-induced transformation on the cubic perovskite RbTaO₃ for high-temperature applications: a DFT approach

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Springer Professional

Abstract

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Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Springer Professional "Technik"

Springer Professional "Wirtschaft"

Mathematical improvisation of electrical equivalent circuit model for commercial dye-sensitized solar module with Gauss–Seidel, curve fit and theoretical approach

Design and simulation of a novel RF MEMS switch anchored by springs three-levelly

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