Abstract This work presents a theoretical study of magnetic properties for Fe 100 - x Ga x ( x = 25, 28.125%) alloys in the framework of first-principles calculations and Monte Carlo simulations. In particular, the zero-temperature ground state properties, magnetocrystalline energy, and magnetic exchange coupling constants for both D0 3 and L1 2 structures are calculated. It is shown that for both structures, the magnetocrystalline anisotropy energy change the sign from positive to negative during tetragonal distortion from c / a 1 to c / a > 1 , respectively. Using the exchange interaction constants within Heisenberg model, the thermomagnetization curves and Curie temperatures for compositions studied are obtained. Calculated data are in a good agreement with experimental ones.

中文翻译：

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Fe 100−x Ga x 的磁性：从头算和蒙特卡罗研究

摘要 这项工作在第一性原理计算和蒙特卡罗模拟的框架内对 Fe 100 - x Ga x (x = 25, 28.125%) 合金的磁性能进行了理论研究。特别地，计算了 D0 3 和 L1 2 结构的零温度基态特性、磁晶能和磁交换耦合常数。结果表明，对于两种结构，在四方畸变过程中，磁晶各向异性能量的符号分别从 c / a 1 变为 c / a > 1 。使用海森堡模型中的交换相互作用常数，获得了所研究组合物的热磁化曲线和居里温度。计算数据与实验数据吻合良好。