基于磁弹性能的自发体积磁致伸缩第一性原理计算
材料科学
2023-01-23 v3
摘要
我们提出了一种基于磁弹性能、利用第一性原理计算自发体积磁致伸缩的简便方法。该方法仅利用铁磁态下晶胞的形变，因此不需要对顺磁态平衡体积进行困难的第一性原理计算。为验证此方法，我们将其应用于体心立方 Fe 与面心立方 Ni 单晶，得到了与实验及先前第一性原理计算一致的结果。该方法的简便性与可靠性可用于自发体积磁致伸缩以及诸如各向同性磁弹常数与各向同性磁致伸缩系数等相关量的高通量筛选。
引用
@article{arxiv.2207.02569,
title = {First-principles calculations of the spontaneous volume magnetostriction based on the magnetoelastic energy},
author = {P. Nieves and S. Arapan and D. Legut},
journal= {arXiv preprint arXiv:2207.02569},
year = {2023}
}
备注
To compute spontaneous volume magnetostriction with the described method, the volume of the reference unit cell (unstrained state), from which the deformations are generated, should be equal to the equilibrium volume of the paramagnetic state. The volume of the reference state used in this work may not fulfill this condition. See more details in arXiv:2210.00791v2