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- W656137764 abstract "페로브스카이트 구조를 가지는 전이금속 질화물인 <TEX>$FeCo_3N$</TEX>과 <TEX>$NiCo_3N$</TEX>의 전자구조를 전전자 총퍼텐셜선형보강평면파(all electron FLAPW) 방법에 의해 계산하고, 그 결과를 <TEX>$Co_4N$</TEX>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 <TEX>$1.494;{mu}_B$</TEX>으로 대치하지 않은 경우와 비교하여 커다란 차이가 없었다. <TEX>$FeCo_3N$</TEX>과 <TEX>$NiCo_3N$</TEX>에서 꼭지점에 위치한 Fe와 Ni 원자의 자기모멘트는 각기 3.086과 <TEX>$0.795;{mu}_B$</TEX>로 거의 포화된 값을 가졌으며, 국소적 자성을 나타냈다. We calculated the electronic structures of substituted cobalt nitrides, that is <TEX>$FeCo_3N$</TEX> and <TEX>$NiCo_3Ni$</TEX>, by using the all electron fullpotential linearized augmented plane-wave (FLAPW) energy band method, and investigated the influence on the magnetic properties of <TEX>$Co_4N$</TEX> 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 <TEX>$Co_4N$</TEX>. The magnetic moments of Fe and Ni atoms in <TEX>$FeCo_3N$</TEX> and <TEX>$NiCo_3Ni$</TEX> are 3.086 and <TEX>$0.795;{mu}_B$</TEX>, and they have the localized nature of magnetism." @default.
- W656137764 created "2016-06-24" @default.
- W656137764 date "2008-06-30" @default.
- W656137764 modified "2023-09-26" @default.
- W656137764 title "A First-principles Study on the Electronic Structures and Magnetism of Antiperovskite Ti0.96Co0.02Fe0.02O2" @default.
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- W656137764 doi "https://doi.org/10.4283/jkms.2008.18.3.085" @default.
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