Journal of the Korean Magnetics Society (한국자기학회지)

The Korean Magnetics Society (한국자기학회)
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Electronic and Magnetic Structure Calculations of Cubane-type Mn4 Cluster

Cubane-type Mn4 클러스터의 전자구조 및 자기구조 계산

  • 박기택 (국민대학교 나노전자물리학과)
  • Received : 2012.07.10
  • Accepted : 2012.08.18
  • Published : 2012.08.31
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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 $e_g$ and $t_{2g}$ 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.

Cubane-type $Mn_4$ 클러스터의 전기구조 및 자기적 성질을 제1원리의 범밀도함수법을 이용하여 계산하였다. 그 결과, 전자구조는 벌크 MnO와 비슷한 Mn 주위의 팔면체 산소 원자에 의해 $t_{2g}$, $e_g$ 에너지 준위로 분리되어 있었다. 총에너지계산에서는 초교환작용으로 인해 반강자성적 상호작용이 가장 낮은 에너지를 가지고 있었고, Mn 원자 사이의 교환 상호작용 크기를 얻었다. Mn 사이의 교환 상호작용은 스핀이 평행인 원자사이보다 반평행인 원자사이에서 더 큰 값을 가지고 있었다.

Keywords

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