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Zinc - blende 구조를 가진 CrS(001) 표면에서의 반쪽금속성과 자성에 대한 제일원리 연구
변영신(Y. Byun),이재일(J. I. Lee) 한국자기학회 2005 韓國磁氣學會誌 Vol.15 No.5
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 μ_B) for the CrS(S) atom in Cr-Term is enhanced considerably compared to the bulk value (3.61 μ_B) while that (3.15 μ_B) of the Cr(S-1) in S-Term is much reduced.
나노 구조 철띠의 자성과 전자구조에 대한 제일원리 연구
변영신(Y. Byun),이재일(J. I. Lee) 한국자기학회 2006 韓國磁氣學會誌 Vol.16 No.5
We investigated the magnetic properties of Fe nanostripes by using the all electron full-potenial linearized augmented plane-wave (FLAPW) energy band method within the generalized gradient approximation (GGA). The magnetic moments of the Fe atoms in the edge Fe chains of the stripes composed of three, five, and seven chains have saturated values of 2.97 or 2.98 μ<SUB>B</SUB>, and the values of the center chains are 2.82 μ<SUB>B</SUB> which is similar to that of 2D square lattice. The charge and spin density contour plots showed that the flat distribution in the edge region of the stripes, and it is due to the spilled out p-electrons from the atoms in the edge line. The calculated density of states for the edge atoms in the stripes with seven Fe chains showed that the narrowed width compared to that of center atoms due to the band narrowing effect at the edge.