Journal of the Korean Magnetics Society (한국자기학회지)

The Korean Magnetics Society (한국자기학회)
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First-principles Study on the Half-metallicity and Magnetism of the (001) Surfaces of (AlP)1/(CrP)1 Superlattice

(AlP)1/(CrP)1 초격자계에서 (001) 표면의 자성과 반쪽금속성에 대한 제일원리 연구

  • Received : 2015.11.09
  • Accepted : 2015.12.07
  • Published : 2015.12.31
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Abstract

The half-metallicity and magnetism of the (001) surfaces of $(AlP)_1/(CrP)_1$ superlattice were investigated by means of FLAPW (Full-potential Liniarized Augmented Plane Wave) method. We considered four types of (001) surface termination, i.e., Al(S)-, Cr(S)-, P(S)Al(S-1)- and P(S)Cr(S-1)-term systems. We found that only Cr(S)-term system maintains the half-metallicity at the surface as only this system has the calculated magnetic moment of integer number of bohr magnetons. The magnetic moment of Cr(S) atom in the system was $3.02{\mu}_B$ which was increased from the bulk value by the effects of band narrowing and increased spin-splitting at the surface. The electronic density of states of the P(S) atom in the P(S)Al(S-1)-term showed very sharp surface states due to the broken $p_z$ bonds at the surface. We found there is still a strong p-d hybridization between the P(S) and Cr(S-1) layers in the P(S)Cr(S-1)-term which causes a considerable increase of magnetic moment of P(S) atom.

덩치상태에서 반쪽금속성을 나타내는 $(AlP)_1/(CrP)_1$ 초격자계에서 (001) 표면의 자성과 반쪽금속성에 대해 FLAPW (Full-potential Liniarized Augmented Plane Wave) 방법을 이용하여 연구하였다. (001) 표면이 나타나는 Al(S)-, Cr(S)-, P(S)Al(S-1)- 및 P(S)Cr(S-1)-term 계 등 모두 네 가지 표면계를 고려하였다. 계산결과 Cr(S)-term 계만 정수배의 보어마그네톤의 자기모멘트를 가져 표면에서 반쪽금속성이 유지됨을 알았다. 이 계에서 표면 Cr 원자의 자기모멘트는 띠좁힘과 스핀분리의 증가 등의 표면효과로 인해 덩치상태에 비해 증가한 $3.02{\mu}_B$였다. P(S)Al(S-1)-term 계에서 표면 P(S)층의 상태밀도는 $p_z$ 상태의 국소화로 인해 매우 예리한 표면상태의 봉우리를 보여 주었으며, P(S)Cr(S-1)-term의 경우 P(S)층과 Cr(S-1)층 사이에 큰 혼합이 존재하였고, 그 결과 P(S)층의 자기모멘트는 $-0.33{\mu}_B$이었다.

Keywords

References

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