Journal of the Korean Magnetics Society (한국자기학회지)

The Korean Magnetics Society (한국자기학회)
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The Electronic Structure and Magnetism of Superlattices Consisted of Heuslerand Zinc-blende Structured Half-metals

Heusler 화합물과 Zinc-blende 구조를 가지는 반쪽금속으로 이루어진 초격자의 전자구조와 자성

  • Published : 2008.10.31
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Abstract

The electronic structure and magnetism of superlattice systems consisted of Heusler compound $Co_2MnSi$ (CMS) and zinc-blende MnAs (MA) are investigated by means of the all-electron full potential linearized augmented plane wave method within the generalized gradient approximation. Four superlattice systems are considered, that is CMS(m)/MA(n), where m and n, being either 2 or 4, denote the number of alternatingly arrayed layers of the compounds in a superlattice along [001] direction. From the calculated total magnetic moments as well as the total density of states, it is found that neither of the four systems is half-metallic. It is also found that the Mn atoms are antiferromagnetically coupled in the systems of CMS2/MA2 and CMS2/MA4. The total and atom-resolved density of states of the four superlattices are compared with those of the bulk $Co_2MnSi$ and MnAs, and the influences of the change in the systems symmetry on the magnetism and half-metallicity are discussed.

반쪽금속성의 향상을 위한 탐구로 Heusler 구조를 가지는 반쪽금속 $Co_2MnSi$와 zinc-blende 구조의 반쪽금속인 MnAs로 이루어진 초격자계의 자성을 전자구조 계산을 통하여 연구하였다. 여기에서 고려한 초격자계로는 각기 m(=2,4) 층의 $Co_2MnSi$(CMS) 박막과 n(=2,4) 층의 MnAs(MA) 박막이 (001) 방향으로 쌓인 4개의 계 CMS(m=2,4)/MA(n=2,4) 를 고려하였다. 전자구조 계산은 일반기울기 근사(Generalized Gradient Approximation)를 채택한 총퍼텐셜보강평면파(Full-potential Linearized Augmented Plane Wave) 방법을 이용하였다. 계산된 스핀분극 상태밀도는, 고려한 4개의 계 모두가 반쪽금속성을 가지지 않음을 보여주고 있다. 각 원자별 자기모멘트로부터 CMS2/MA2 및 CMS2/MA4 계에서는 Mn 원자들이 반강자성적 결합을 하게됨을 알았다. 각각의 초격자계에 대한 원자별 상태밀도를 덩치 $Co_2MnSi$와 MnAs의 상태밀도와 비교함으로써 초격자 형성이 자성과 반쪽금속성에 미치는 영향을 고찰하였다.

Keywords

References

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