信阳师范学院学报（自然科学版）2025，Vol.38Issue(1)：101-110,10.DOI:10.3969/j.issn.2097-583X.2025.01.014
高温高压下LaFeO3、LaMnO3和LaCrO3磁性材料的结构稳定性及热物性的第一性原理研究
Investigation on the structural stability and thermophysical properties of LaFeO3,LaMnO3 and LaCrO3 magnetic materials under high temperature and high pressure using first-principles calculations
摘要
Abstract
For the lack of data on the elastic and thermal properties of the orthorhombic LaFeO3,LaMnO3 and LaCrO3 perovskite materials,several elastic parameters including elastic constants,bulk/shear/Young's moduli,Vickers hardness,Poisson ratio,and shear anisotropy were predicted using the density functional theory calculations. Subsequently,the thermodynamic properties under high temperatures and high pressures conditions were investigated through the quasi-harmonic Debye model. It was found that all three materials are more ionic than covalent,showing ductile behaviors and good thermal shock resistance. Significant differences in the fundamental thermodynamic properties were found. It was mainly influenced by the interactions between different cations and anions. Furthermore,the underlying mechanism affecting the thermodynamic properties were discussed.关键词
密度泛函理论/钙钛矿/弹性常数/热物性Key words
density functional theory/perovskites/elastic constants/thermophysical property分类
数理科学引用本文复制引用
陈东,孙伟,梁雨欣..高温高压下LaFeO3、LaMnO3和LaCrO3磁性材料的结构稳定性及热物性的第一性原理研究[J].信阳师范学院学报（自然科学版）,2025,38(1):101-110,10.基金项目
国家自然科学基金项目(12074328) （12074328）
河南省高等学校重点科研项目(23A140013) （23A140013）
信阳师范学院2021年度南湖学者青年项目奖励计划资助 （）
