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01-02-2025

Properties of cubic GdAlO3 perovskite under pressure: density functional theory and Monte Carlo simulations

Authors: Bilal Aladerah, Abeer Alrousan, Abdalla Obeidat, Abdullah Al-Sharif

Published in: Journal of Computational Electronics | Issue 1/2025

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Abstract

This study investigates the influence of external hydrostatic pressure on the mechanical, electronic, and magnetic properties of cubic GdAlO3 using density functional theory (DFT) and Monte Carlo (MC) simulations. Mechanically, upon pressure increase, a sizable increase in the elastic constants C12, C11, and C44, as well as in bulk, Young's, and shear moduli of GdAlO3, is observed. This indicates an enhanced stiffness and resistance to deformation upon pressure increase. The band gap shows a notable increase in pressure, which is useful in tuning the electronic properties of specific electronic devices for potential applications. In addition, a stable overall magnetic moment is observed under pressure variation, with increased exchange interaction parameters for Gd-Gd pairs, indicating more robust ferromagnetic ordering. Furthermore, the Monte Carlo simulation revealed increased Curie temperature (TC) from 67K at 0 GPa to 142K at 90 GPa, underscoring strengthened magnetic interactions and thermal resilience under compression.

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Metadata
Title
Properties of cubic GdAlO3 perovskite under pressure: density functional theory and Monte Carlo simulations
Authors
Bilal Aladerah
Abeer Alrousan
Abdalla Obeidat
Abdullah Al-Sharif
Publication date
01-02-2025
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 1/2025
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-024-02252-8