Ground-state search in multicomponent magnetic systems
Ground-state search in multicomponent magnetic systems
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DOI：
10.1103/physrevb.85.012401
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发表时间：
2012-01
影响因子：
3.7
通讯作者：
Y. Kumagai;Atsuto Seko;F. Oba;I. Tanaka
中科院分区：
文献类型：
--
作者：
Y. Kumagai;Atsuto Seko;F. Oba;I. Tanaka
当使用理论计算探索多组分磁系统中的基态（GS）结构时，必须考虑磁构型以及原子构型。然而，在原子和磁构型空间中对 GS 进行详尽的搜索是非常昂贵的。在这项研究中，我们提出了一种簇扩展方案，通过在缩小的配置空间中进行搜索来确定多分量磁系统中的 GS 结构。该方案的有效性通过检查 MgO-NiO 系统中的 GS 结构来说明，该系统被称为一种特殊的岩盐合金，具有负混合焓。
When the ground-state (GS) structures in multicomponent magnetic systems are explored using theoretical calculations,magneticconfigurationsmustbeconsideredaswellasatomicconfigurations.However,anexhaustive search of the GS in both atomic and magnetic configurational spaces is prohibitively expensive. In this study, we present a cluster-expansion scheme to determine GS structures in multicomponent magnetic systems via a search in a reduced configurational space. The effectiveness of the scheme is illustrated by examining the GS structures in the MgO-NiO system, which is known as an exceptional rocksalt alloy that exhibits negative enthalpy of mixing.