Journal of the Korean Magnetics Society (한국자기학회지)

The Korean Magnetics Society (한국자기학회)
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A First-principles Study on the Electronic Structures and Magnetism of Antiperovskite Ti0.96Co0.02Fe0.02O2

페로브스카이트 구조를 가지는 Ti0.96Co0.02Fe0.02O2의 전자구조와 자성

  • Published : 2008.06.30
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Abstract

We calculated the electronic structures of substituted cobalt nitrides, that is $FeCo_3N$ and $NiCo_3Ni$, by using the all electron fullpotential linearized augmented plane-wave (FLAPW) energy band method, and investigated the influence on the magnetic properties of $Co_4N$ due to the substitution of Co atom located at corner sites by iron and nickel atoms. We found that the magnetic moments of CoII atoms located at the face-center positions in these compounds are almost same to that of $Co_4N$. The magnetic moments of Fe and Ni atoms in $FeCo_3N$ and $NiCo_3Ni$ are 3.086 and $0.795\;{\mu}_B$, and they have the localized nature of magnetism.

페로브스카이트 구조를 가지는 전이금속 질화물인 $FeCo_3N$과 $NiCo_3N$의 전자구조를 전전자 총퍼텐셜선형보강평면파(all electron FLAPW) 방법에 의해 계산하고, 그 결과를 $Co_4N$의 전자구조와 비교함으로써 꼭지점에 위치한 Co 원자(CoI)를 Fe과 Ni 원자로 대치하였을 때의 영향을 탐구하였다. CoI원자를 각기 Fe와 Ni 원자로 대치한 경우에 면심위치의 CoII 원자의 자기모멘트는 1.458과 $1.494\;{\mu}_B$으로 대치하지 않은 경우와 비교하여 커다란 차이가 없었다. $FeCo_3N$과 $NiCo_3N$에서 꼭지점에 위치한 Fe와 Ni 원자의 자기모멘트는 각기 3.086과 $0.795\;{\mu}_B$로 거의 포화된 값을 가졌으며, 국소적 자성을 나타냈다.

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References

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