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

IF 2.2 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Journal of Computational Electronics Pub Date : 2024-12-04 DOI:10.1007/s10825-024-02252-8

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

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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 GdAlO_3, 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 (T_C) from 67K at 0 GPa to 142K at 90 GPa, underscoring strengthened magnetic interactions and thermal resilience under compression.

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来源期刊

Journal of Computational Electronics ENGINEERING, ELECTRICAL & ELECTRONIC-PHYSICS, APPLIED

CiteScore

4.50

自引率

4.80%

发文量

142

审稿时长

>12 weeks

期刊介绍： he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered. In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.