Abstract
We identify ground-state collinear spin ordering in various antiferromagnetic transition metal oxides by constructing the Ising model from first-principles results and applying a genetic algorithm to find its minimum energy state. The present method can correctly reproduce the ground state of well-known antiferromagnetic oxides such as NiO, Fe2O3, Cr2O3 and MnO2. Furthermore, we identify the ground-state spin ordering in more complicated materials such as Mn3O4 and CoCr2O4.
Highlights
Transition metal oxides (TMOs) are important topics in many studies due to their rich physics [1]
LEE et al In this article, we propose a general method for finding the most stable spin configuration of magnetic materials by combining the first-principles calculations, the Ising model, and a genetic algorithm
In order to validate the present approach, we first try to find the ground-state spin configuration of oxides such as NiO, Fe2O3 (α phase), Cr2O3 and MnO2 (β phase) whose antiferromagnetic orderings are well established by experiments [17,18,31,32]
Summary
Transition metal oxides (TMOs) are important topics in many studies due to their rich physics [1]. They are key functional materials in numerous energy and electronic devices, including Li-ion batteries [2,3,4,5], photoelectrochemical cells [6,7], catalysts [8,9,10,11,12,13], and resistance switching memory [14,15,16]. Due to the localized d electrons, transition metal atoms exhibit large local magnetic moments, and most TMOs show magnetic ordering such as ferro-, ferri-, and antiferro-magnetism. There are many degrees of freedom in how spins are ordered in antiferromagnetic TMOs
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