• EDISON SW 활용 경진대회 논문집
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• 제6회(2017년)
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• pp.433-436
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• 2017

SIESTA를 이용하여 GaSe 단일층에서 금속 원자(Ga)를 전이금속 원자(W)로 치환하였을 때($W_{Ga}$)의 구조 deformation, 에너지 안정성, 전자구조와 자성을 확인하였다. 그 결과, 구조가 바뀌면서 평면에 수직한 방향으로 구조 변형이 나타났고, $W_{Ga}$에서 W의 NN는 Se이 되었다. Clean surface만큼 $W_{Ga}$도 안정된 구조임을 알 수 있었다. $W_{Ga}$에서 W에 의한 defect states가 up, down 6개씩 split되어 나타났으며, ${\Gamma}$ point에서 degenerated 경향을 보였다. 또한 W에 의한 magnetic moment는 $1{\mu}_B$인 것을 확인하였다. Defect states는 degenerated $d_{yz}$, $d_{zx}$ orbital character, degenerated $d_{xy}$, $dx^2-y^2$ orbital character, defect states는 $d_z{^2}$ orbital character을 띠는 것으로 나뉘었고, 이에 따라 에너지가 함께 높아졌다.

• 한국자기학회지
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• 제3권1호
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• pp.1-6
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• 1993

희토류-전이금속 화합물, $LaCo_{13}$에 대한 자체충족적 국제밀도함수근사 LMTO (Linearized Muffin-Tin Orbital) 에너지 띠 전자구조 계산을 토대로 하여 이물질의 상자성, 강자성상에서 자성을 포함한 전기적, 자기적 물성을 고찰하였다. 강자성상에서의 CoI, CoII원자들의 자기모멘트는 각각 $1.34,\;1.65{\mu}_{B}$로 계산되었으며 이는 Co 원자당 평균 자기모멘트 $1.60{\mu}_{B}$에 해당하여 실험치 $1.56~1.68{\mu}_{B}$와 근사한 결과를 얻었다.

• 한국재료학회지
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• 제4권6호
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• pp.704-709
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• 1994

Crystal Structure and Magnetic Properties of $(LaS)_xCrS_2(x \approx 1.20$)가 1273K에서 $La_S_3$ , Cr, S의 혼합물의 반응으로부터 합성되었다. $(LaS)_xCrS_2( x\approx 1.20$)의 XRD회절 pattern은 monoclinic의 LaS-부격자, triclinic의 $CrS_{2}$-부격자와 그들의 초격자로서 해석되었다. 부격자의 온도의존성을 저온에서 X-선 회절분석으로 조사하였다. 77K~실온의 온도역에서 $(LaS)_xCrS_2(x \approx 1.20$)의 자기자화율을 Faraday balance법으로 측정하였다. $(LaS)_xCrS_2(x \approx 1.20$)은 실온 $\sigma$ -H plot에서 paramagnetic한 거동을 나타내었다. 관측된 유효자기 moment($\mu_{eff}$)는 $Cr^{3+}$을 spin-only에 의한 것과 $La^{3+}$을 spin-only와 orbital에 의한 것으로 계산할 경우 잘 일치되었다.

• Journal of Magnetics
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• 제15권1호
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• pp.1-6
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• 2010

The magnetic properties of amorphous Fe were investigated by examining the electronic structures of structurally disordered Fe systems generated from crystalline bcc and fcc Fe using a Monte-Carlo simulation. As a rst principles band method, the real space spin-polarized tight-binding linearized-mun-tin-orbital recursion method was used in the local spin density approximation. Compared to the crystalline system, the electronic structures of the disordered systems were characterized by a broadened band width, smoothened local density of states, and reduced local magnetic moment. The magnetic structures depend on the short range configurations. The antiferromagnetic structure is the most stable for a bcc-based disordered system, whereas the noncollinear spin spiral structure is more stable for a fcc-based system.

• 한국자기학회지
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• 제1권2호
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• pp.9-14
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• 1991

$Fe_{16}N_{2}$의 전자, 자기적구조를 이해하고자 우리는 자체충족적 국제 밀도함수 근사 LMTO(Linearized Muffin Tin Orbita)밴드 방법을 이용하여 전자구조이론 연구를 수행하였다. $Fe_{16}N_{2}$ 금속 화합물의 기저상태의 물리적 파라미터들, 즉 에너지 밴드, 상태밀도, Stoner 상수, 자기 모멘트 등을 구하여 이들 의 전자기적 물성을 고찰하고 이들을 토대로 하여 이 화합물의 자기적 구조와 Fe 원자에서의 자기모멘트 증가를 미시적으로 고찰하였다. $Fe_{16}N_{2}$에 존재하는 3종류의 Fe 원자, Fe I, Fe II, Fe III 원자들의 자기모멘 트는 각각 2.13, 2.50, $2.85\;{\mu}_{B}$로 주어져 N 원자에서부터 멀리 떨어져잇는 Fe II, Fe III 원자들에서 큰 자기모멘트 증가를 얻었고 Fe 원자의 자기모멘트 결정에는 주위 국재환경이 매우 중요하다는 결론을 얻었다. Fe 원자당 평균 자기모멘트는 $2.50\;{\mu}_{B}$로 계산되어 보고된 측정 산출치($-3.0\;{\mu}_{B}$)보다는 적은 값을 얻었다.

• Journal of Korean Vacuum Science & Technology
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• 제5권2호
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• pp.33-37
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• 2001

We measured x-ray magnetic circular dichroism of Co films on Pd(111) surface with and without Pd capping layer at the Co L$_2$,$_3$ edges. Perpendicular magnetization and orbital-moment enhancement are induced by the capping layer. The increase of perpendicular magnetic anisotropy induced by capping layer is considered to result from the increase of surface anisotropy due to the hybridization at the surface.

• Journal of the Korean Physical Society
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• 제73권11호
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• pp.1691-1697
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• 2018

Employing the density functional theory, we have investigated the roles of Coulomb and Hund's interactions in the electronic and magnetic properties of newly discovered ${\alpha}-RuCl_3$ having the $R{\overline{3}}$ symmetry, which is in close proximity of the Kitaev system. We show that both the size and the direction of local magnetic moment are highly dependent on Coulomb and Hund's interactions, and the spin and orbital parts show different behaviors. The validity of the so-called $j^{eff}$ picture is accessed upon interaction parameters, and the explicit roles of Hund's interaction in the local electronic structures and magnetic properties are discussed.

• Journal of the Korean Physical Society
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• 제81권
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• pp.133-138
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• 2022

Using the first principles calculations, we investigated the strain dependent magnetic properties of the 1T-VSe₂ monolayer (up to ± 3%). We obtained a metallic band structure, and this feature was preserved under both compressive and tensile strain. The pristine system had a magnetic moment of 0.9 µ_B/unit cell and decreased to 0.68 µ_B/unit cell under - 3% compressive strain whereas it was increased to 1.03 µ_B/unit cell under + 3% tensile strain. The 1T-VSe₂ monolayer had an in-plane magnetic anisotropy with a value of - 0.48 meV/cell. The in-plane anisotropy features were maintained in both compressive and tensile strains. The orbital resolved magnetic anisotropy indicated that the V atom contributed to the perpendicular magnetic anisotropy while the Se atom had an in-plane anisotropy. We found that the Se dominated the anisotropy. We also calculated the temperature dependent Curie temperature (T_C). The pristine structure had a T_C of 260 K, and the strain effect enhanced the T_C. Particularly, the compressive strain affected further the exchange parameter resulting in substantial enhancement of the Curie temperature where a T_C of 570 K was achieved at - 3% strain. Our finding regarding the strained VSe₂ could help for further investigation in spintronics and straintronics applications.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2000년도 International Symposium on Magnetics The 2000 Fall Conference
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• pp.584-584
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• 2000

Electronic structures of ordered Fe$_3X (X = Al, Si), and their derivative ternary alloys of Fe_2TX (T = 3d transition metal) have been investigated by using the linearized muffin-tin orbital (LMTO) band method. The role of the coupling between substituted transition metal and its neighbors is investigated by calculating the magnetic moments and local density of states (LDOS). It is shown that it is essential to include the coupling beyond nearest neighbors in obtaining the magnetic moment of Fe alloy. The preferential sites of T impurities in Fe_3X are determined from the total energy calculations. The derivative ternary alloys of Fe_2TX have characteristic electronic structures of semi-metal for Fe_2VAI and (nearly) half-metal for Fe_2TAI (T = Cr, Mn) and Fe_2TSi (T = V, Cr, Mn)

• Journal of Magnetics
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• 제16권1호
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• pp.1-5
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• 2011

The magnetism and electronic structure of bcc $Al_1Fe_{26}$ was investigated by means of first-principles calculations with and without spin-orbit coupling (SOC). From the calculated total energy, the SOC corrected system is shown to be approximately 5 meV per atom lower than the SOC uncorrected system. The induced spin magnetic moment at the Al site was -0.125 ${\mu}_B$ without SOC and -0.124 ${\mu}_B$ with SOC. The orbital magnetic moments were calculated to be 0.002 ${\mu}_B$ in [$\overline{1}$00] direction for Al. The electronic structures showed the nearest neighbor antiferromagnetic interaction between Fe and Al to be essential for determining the magnetism of the $Al_1Fe_{26}$ system.