Abstract

The structure and magnetic properties of FeRh_1 – xIr_x alloys (x = 0.5, 0.625, 0.75, 0.875, and 1) are investigated by first-principles methods using the VASP software package. Two types of structures (CuAu and CsCl) are examined in the study. The equilibrium lattice parameters, total energy, and magnetic moment, as well as the total and partial densities of states for the Fe–Rh–Ir system, are obtained. It is shown that the antiferromagnetic structure with a spin configuration of the AFM-III type is energetically favorable for all the studied alloys.

中文翻译：

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用第一性原理研究FeRh 1-x Ir x（x = 0.5-1）合金的结构和磁性

摘要

FeRh _{1-  x} Ir _x合金（x = 0.5、0.625、0.75、0.875和1）的结构和磁性能通过第一性原理使用VASP软件包进行了研究。研究中检查了两种类型的结构（CuAu和CsCl）。获得了Fe–Rh–Ir系统的平衡晶格参数，总能量和磁矩以及状态的总密度和部分密度。结果表明，具有自旋构型的AFM-III型反铁磁结构对所有研究的合金在能量上都是有利的。