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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.
장영록(Y.-R. Jang),박진우(Jinwoo Park),유병덕(B. D. Yu) 한국자기학회 2009 韓國磁氣學會誌 Vol.19 No.2
The magnetic and structural properties of the (8, 0) BN nanotubes with transition metals (TM) of Fe, Co, or Ni substitution for B or N were investigated using a first-principles calculation. It was found that TM substitution makes the cross section being distorted and the bond length TM-B or TM-N being longer than that of the original B-N one. The magnetic moment is larger for the TM substitution for B than one for N, and it is mainly due to the 3d electrons of TM atoms.
장영록(Y.-R. Jang),조철수(Chulsu Jo),이재일(J. I. Lee) 한국자기학회 2005 韓國磁氣學會誌 Vol.15 No.6
We investigated the structural and magnetic properties of Fe-Pt nanowires with linear and zigzag structures by using first-principle calculational methods. Structural degrees of freedom are optimized, the bond lengths and bond angles are determined, magnetic moments, spin density, and density of states are calculated. Results show that the zigzag structure is more stable than the linear one, and has a longer bond length and smaller magnetic moments for both Fe and Pt atoms.
민병일(B. I. Min),장영록(Y. R. Jang) 한국자기학회 1991 韓國磁氣學會誌 Vol.1 No.1
In order to investigate electronic and magnetic properties of permanent magnets, we have performed self-consistent electronic structure calculations on compounds of rare-earth and transition metals, such as SmCo_5, NdB_6, NdFe_5, NdFe₄B. Employing the local density LMTO(linearized muffin tin orbital) band method, we have obtained the ground state parameters, such as band structures, density of states, Stoner parameters, and magnetic moments. We have also investigated interactions between d,f-electrons of Nd, Sm rare-earths and d-electrons of Fe, Co transition metals, and the s,p electrons of boron and explored effects of such interactions on the bonding mechanism and the electronic and magnetic structures in these rare-earth compounds.