论文标题
CO $ _2 $ XAL HEUSLER COMPOUNDS的磁弹性和磁性特性
Magnetoelastic and Magnetostrictive Properties of Co$_2$XAl Heusler Compounds
论文作者
论文摘要
我们提出了基于CO的CO $ _2 $ XAL（X = V，Ti，Cr，Mn，Mn，Fe）完整的Heusler化合物中的磁弹性和磁性特性的全面的第一原理电子结构研究。除了常用的总能量方法外，我们还采用扭矩方法来计算磁弹性张量元件。我们表明，基于扭矩的方法在一般的计算中更有效，并允许以确切的方式将原子和轨道限量揭示到磁弹性常数，而不是基于二阶扰动的常规方法，相对于旋转孔隙耦合。磁截图常数与可用的实验数据非常吻合。结果表明，主要贡献对磁截图常数，$λ_{100} $和$λ_{111} $，主要来自$ \ langle d_ {x^2-y^2} | d_ {z^2} | \ hat {l} _x | d_ {yz} \ rangle $ spin Orbit耦合矩阵元素，分别是Co Atoms的元素。
We present a comprehensive first principles electronic structure study of the magnetoelastic and magnetostrictive properties in the Co-based Co$_2$XAl (X = V, Ti, Cr, Mn, Fe) full Heusler compounds. In addition to the commonly used total energy approach, we employ torque method to calculate the magnetoelastic tensor elements. We show that the torque based methods are in general computationally more efficient, and allow to unveil the atomic- and orbital-contributions to the magnetoelastic constants in an exact manner, as opposed to the conventional approaches based on second order perturbation with respect to the spin-orbit coupling. The magnetostriction constants are in good agreement with available experimental data. The results reveal that the main contribution to the magnetostriction constants, $λ_{100}$ and $λ_{111}$, arises primarily from the strained-induced modulation of the $\langle d_{x^2-y^2}|\hat{L}_z|d_{xy}\rangle$ and $\langle d_{z^2}|\hat{L}_x|d_{yz}\rangle$ spin orbit coupling matrix elements, respectively, of the Co atoms.
