论文标题
Exchange Magnetostriction的自动计算
Automated calculations of exchange magnetostriction
论文作者
论文摘要
我们提出了一种基于单位电池的变形的方法，该方法允许计算各向同性磁弹性常数，各向同性磁体膜系数和与Exchange MagnetoStriction相关的自发体积的磁通膜。该方法是在Python软件包Maelas（v3.0）中实现的，因此可以以自动化的方式通过第一原理计算和经典的自旋晶格模型来获得这些数量。我们表明，获得自发体积的磁截图所需的参考状态结合了顺磁性状态的平衡体积和基态的磁性。我们确定了各向同性磁体屏障系数的理论表达中的误差$λ^{α1,0} $对于先前出版物中给出的单轴晶体，这在这项工作中得到了纠正。提出的计算工具可能有助于更好地理解和表征交换相互作用和磁弹性之间的关系。
We present a methodology based on deformations of the unit cell that allows to compute the isotropic magnetoelastic constants, isotropic magnetostrictive coefficients and spontaneous volume magnetostriction associated to the exchange magnetostriction. This method is implemented in the python package MAELAS (v3.0), so that it can be used to obtain these quantities by first-principles calculations and classical spin-lattice models in an automated way. We show that the required reference state to obtain the spontaneous volume magnetostriction combines the equilibrium volume of the paramagnetic state and magnetic order of the ground state. We identify an error in the theoretical expression of the isotropic magnetostrictive coefficient $λ^{α1,0}$ for uniaxial crystals given in previous publications, which is corrected in this work. The presented computational tool may be helpful to provide a better understanding and characterization of the relationship between the exchange interaction and magnetoelasticity.
