Journal of the Korean Magnetics Society (한국자기학회지)

The Korean Magnetics Society (한국자기학회)
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First-principles Study on Half-metallicity and Magnetism for Zinc-blende CrS(001) Surface

Zinc-blende 구조를 가진 CrS(001) 표면에서의 반쪽금속성과 자성에 대한 제일원리 연구

  • Byun, Y.S. (Department of Physics, Inha University) ;
  • Lee, J.I. (Department of Physics, Inha University)
  • Published : 2005.10.01
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Abstract

We investigated the half-metallicity and magnetism for the zinc-blende CrS(001) surfaces by use of the full-potential linearized augmented plane wave (FLAPW) method. We considered two-types of (001) surfaces terminated by Cr (Cr-Term) and S (S-Term) atoms, respectively. From the calculated layer-by-layer density of states, it is found that both of the systems retain the half-metallicity at the (001) surfaces. The calculated magnetic moment ($4.07\;{\mu}_B$) for the CrS(S) atom in Cr-Term is enhanced considerably compared to the bulk value ($3.61\;{\mu}_B$) while that ($3.15\;{\mu}_B$) of the Cr(S-1) in S-Term is much reduced.

Zinc-blende 구조를 가진 CrS(001) 표면에서의 반쪽금속성과 자성을 제일원리 방법을 이용하여 연구하였다. 이를 위해 (001)면에서 서로 다른 두 개의 원자로 끝나는 면, 즉 Cr원자로 끝나는 (001) 표면(Cr-Term)과 S원자로 끝나는 (001) 표면(S-Term)계의 전자구조를 총 퍼텐셜 선형보강평면파동(FLAPW) 에너지띠 방법을 이용하여 계산하였다. 계산된 상태밀도로부터 Cr-Term과 S-Term계 모두 그 표면에서 반쪽금속성이 유지됨을 알았다 Cr-Term계의 표면 Cr원자의 자기모멘트는 덩치상태($3.61\;{\mu}_B$)에 비해 상당히 큰 $4.07\;{\mu}_B$이었으며 S-Term의 경우 표면 바로 밑층 Cr원자의 자기모멘트는 덩치상태에 비해 상당히 감소한 $3.15\;{\mu}_B$의 값을 가졌다.

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