Ground-state search in multicomponent magnetic systems

Abstract

When the ground-state (GS) structures in multicomponent magnetic systems are explored using theoretical calculations, magnetic configurations must be considered as well as atomic configurations. However, an exhaustive 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.