论文标题
Maelas：通过计算高通量方法计算磁弹性属性
MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach
论文作者
论文摘要
在这项工作中，我们介绍了Maelas，以通过密度功能理论计算以自动化的方式来计算磁晶对抗能量，各向异性磁体膜系数和磁弹性常数。该程序基于WU和Freeman提出的单位细胞的长度优化，以计算用于立方晶体的磁刻录系数。除了立方晶体外，该方法还针对可能在磁缩材料研究中引起的其他类型的晶体实施和概括。作为基准，为众所周知的磁性材料显示了一些测试。
In this work, we present the program MAELAS to calculate magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way by Density Functional Theory calculations. The program is based on the length optimization of the unit cell proposed by Wu and Freeman to calculate the magnetostrictive coefficients for cubic crystals. In addition to cubic crystals, this method is also implemented and generalized for other types of crystals that may be of interest in the study of magnetostrictive materials. As a benchmark, some tests are shown for well-known magnetic materials.
