论文标题
基于磁弹性能的自发体积磁盘的第一原理计算
First-principles calculations of the spontaneous volume magnetostriction based on the magnetoelastic energy
论文作者
论文摘要
我们提出了一种简单的方法，以根据磁弹性能计算第一原理计算的自发体积磁曲线。该方法仅在铁磁状态下使用单位电池的变形。因此，它不需要在顺磁状态下的平衡体积的难度第一原理计算。为了验证这种方法，我们将其应用于以人体为中心的立方FE和面部为中心的立方NI单晶，从实验和先前的第一原理计算中找到一致的结果。这种方法的简单性和可靠性可以在自发体积磁截图的高通量筛选中得到利用，以及相关数量（例如各向同性磁弹性常数和各向同性磁磁性系数）。
We present a simple methodology to compute the spontaneous volume magnetostriction with first-principles calculations on the basis of the magnetoelastic energy. This method makes use of deformations of the unit cell only at the ferromagnetic state. Hence, it does not require the difficult first-principles calculation of the equilibrium volume at the paramagnetic state. To validate this methodology, we apply it to body-centered cubic Fe and face-centered cubic Ni single crystals, finding consistent results with experiment and previous first-principles calculations. The simplicity and reliability of this approach could be exploited in the high-throughput screening of spontaneous volume magnetostriction, as well as associated quantities like isotropic magnetoelastic constants and isotropic magnetostrictive coefficients.
