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 for the Heusler Based Compounds of N(2-0.5n)O0.5nKCa (n=0~4)

호이슬러 구조 기반의 N(2-0.5n)O0.5nKCa (n = 0~4) 화합물의 반쪽금속성 및 자성에 대한 제일원리 연구

  • Received : 2013.11.19
  • Accepted : 2013.12.11
  • Published : 2013.12.31
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Abstract

The half-metallicity and magnetism for compounds of the $N_{(2-0.5n)}O_{0.5}nKCa$ (n = 0~4), which was based on the $d^0$ Heusler half-metals of $N_2KCa$ and $O_2KCa$, were investigated by means of first-principles band calculation method. From the calculated total magnetic moments and the density of states, we found that these three compounds have the half-metallicity. The magnetic moments of the N and O atoms in these compounds were considerably increased compared to those of pure $N_2KCa$ and $O_2KCa$. The K atoms have a large negative magnetic moments. The relationship between the value of magnetic moments for each atom and density of states are discussed.

최근에 발견된 $d^0$ 반쪽금속성을 가지는 호이슬러 화합물 $N_2KCa$와 $O_2KCa$이 합금을 이루었을 때 그 반쪽금속성과 자성을 제일원리 방법을 이용하여 연구하였다. 계산을 통해 얻은 상태밀도와 총 자기모멘트를 통해 고려의 대상인 $N_{1.5}O_{0.5}KCa$, NOKCa, $N_{0.5}O_{1.5}KCa$ 등 세 가지 화합물 모두 반쪽금속성 나타냄을 알 수 있었다. 이들 화합물에서 N 원자와 O 원자의 자기모멘트는 순수물질에 비해 상당히 증가하였으며, K 원자의 자기모멘트는 상당히 큰 음의 값을 가졌다. 각 원자들의 자기모멘트와 계산된 원자별 상태밀도를 연관시켜 자성과 반쪽금속성을 논의하였다.

Keywords

References

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