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

Oxide perovskites (ABO 3 ) 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 o...

Full description

Saved in:
Bibliographic Details
Published in:Journal of computational electronics 2024-06, Vol.23 (3), p.483-497
Main Authors: Riaz, Muhammad, Ali, Bakhat, Ali, Syed Mansoor, Khan, M. Ijaz, Sahar, M. Sana Ullah, Shahid, Mubeen, Alam, Manawwer
Format: Article
Language:English
Subjects:
Approximation
Carrier mobility
Debye temperature
Elastic properties
Electrical Engineering
Energy
Energy gap
Engineering
Enthalpy
Free energy
High temperature
Investigations
Materials engineering
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mechanical Engineering
Optical and Electronic Materials
Optical properties
Perovskites
Phase transitions
Physical properties
Stability criteria
Theoretical
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Oxide perovskites (ABO 3 ) 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 Å 3 , 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-5 s , Ta-5 d , and O-2 p states. Optically, the material showed high absorption, conductivity, and lower loss function. The mechanical stability is confirmed by Born stability criteria through elastic constants ( C 11 , C 12 , and C 44 ). 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 RbTaO 3 under varying stress provides valuable insights and highlights its potential in electronics, advanced materials engineering, and high-temperature applications.
ISSN:1569-8025
1572-8137
DOI:10.1007/s10825-024-02166-5