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조이현(L. H. Cho),김인기(I. G. Kim),이재일(J. I. Lee),장영록(Y. R. Jang),박인호(I. H. Park),최성을(S. E. Choi),권명희(M. H. Kwon) 한국자기학회 1999 韓國磁氣學會誌 Vol.9 No.3
The magnetism and electronic structure of Ru monolayer with square lattice is investigated using the FLAPW band method. The dependence of total energies on the lattice constant was calculated for three magnetic states, i.e., para-, ferro-, and antiferromagnetic ones. It was found that there is no energy difference between para- and antiferromagnetic states for all the lattice constant. The possibility of antiferromagnetism in square Ru monolayer is thus excluded. The ferromagnetic state is most stable for the lattice constants greater than 7.30 a.u. The energy minimum is found at the lattice constant of 6.53 a.u. where it is paramagnetic. It is calculated that the magnetic moment is 2.49 μ_B at 7.72 a.u., which is close to the lattice constant of Ag. The magnetic moment is almost saturated to be 2.57 μ_B at the lattice constant of 7.86 a.u.
(CrAs)₃(MnAs)₃(110) 초격자의 전자구조와 자성에 대한 제일원리 연구
이재일(J. I. Lee),홍순철(S. C. Hong) 한국자기학회 2006 韓國磁氣學會誌 Vol.16 No.2
We investigated the magnetism and electronic structures for the layered structures consisting of (110) layers of zinc-blende CrAs and MnAs. We calculated the electronic structures for (CrAs)₃(MnAs)₃(110) superlattice consisted of alternating three layers of CrAs(110) and MnAs(110) by the full-potential linearized augmented plane wave (FLAPW) method. The calculated magnetic moment of Cr in interface layer (3.07 μ<SUB>B</SUB>) was slightly larger than that of Cr atom in center layer (3.06 μ<SUB>B</SUB>), while that of interface Mn atom (3.74 μ<SUB>B</SUB>) was slightly smaller than the value of Mn atom in center layer (3.76 μ<SUB>B</SUB>). The electronic structure and half-metallicity in this superlattice were discussed using the calculated density of states.
장영록,송기명,이재일,Jang, Y.R.,Song, Ki-Myung,Lee, J.I. 한국자기학회 2007 韓國磁氣學會誌 Vol.17 No.3
CsCl 구조를 가진 VRu(001) 표면의 자기적 성질을 일반기울기근사(GGA)를 채택한 총퍼텐셜선형보강평면파(FLAPW) 에너지 띠 계산 방법을 이용하여 이론적으로 연구하였다. 이를 위해 각기 V 및 Ru 원자층으로 끝나는 두 개의 (001) 표면을 고려하였다. 계산된 머핀-틴 구 내의 다수 및 소수 전자의 수로부터 V로 끝나는 표면의 자기모멘트는 $1.71_{{\mu}_B}$로 매우 큰 값을 가졌으며, Ru로 끝나는 표면은 자성이 거의 없는 것으로 계산되었다. 이러한 자성을 계산된 스핀분극상태밀도와 스핀전하밀도와 연관지어 설명하였다. We investigated the magnetic properties of VRu(001) surface by using the all electron full-potenial linearized augmented planewave (FLAPW) energy band method within the GGA. We consider two different configurations, V and Ru surface layers, respectively. The V atoms in surface layer was calculated to have large magnetic moment of $1.71_{{\mu}_B}$ while the Ru surface layer to have nearly nonmagnetic state. The calculated spin-polarized density of states. spin density contour, and charge density were discussed in relation to the magnetic properties of VRu(001) surface.
Ag(001) 표면 위에 놀인 Fe 선의 자성과 전자구조
김영구(Y. J. Jin),이재일(J. I. Lee) 한국자기학회 2005 韓國磁氣學會誌 Vol.15 No.4
The electronic structure and magnetism of Fe chain along the [110] direction on Ag(001) were investigated by using the all-electron full-potential linearized augmented plane wave (FLAPW) method within generalized gradient approximation (GGA). The magnetic moment of Fe atom in Fe chain is calculated to be 3.02 μ_B, which is slightly larger than that (2.99 μ_B) of the Fe[110] chain on Cu(001). The reduced coordination number for the Fe chain induced the Fe-d band narrowing and exchange-splitting enhancement, which are responsible for the large magnetic moment of the Fe chain. The calculated band width of the Fe-d band and the exchangesplitting are 1.7 eV and 3.2 eV, respectively.