Abstract
We have studied electronic and magnetic structure of cubane-type Mn4 cluster using OpenMX method based on density functional method. The calculated density of states shows that the octahedron of O atoms split and energy levels like bulk MnO with cubic structure. Total energy with antiferromagnetic spin configuration is lower than those of other spin configurations because of super exchange interaction. Calculated exchange interaction J between Mn atoms with anti-parallel spin is larger than between Mn atoms with parallel spin.
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