• 대한화학회지
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• 제24권2호
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• pp.91-100
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• 1980

축방향대칭을 갖는 팔면체 $[Ti(III)A_3B_3]$형태 착물의 자기모멘트를 계산하는 식을 유도하여 distortion parameter$({\delta})$, 스핀-궤도 상호작용상수$({\zeta}')$ 및 orbital reduction factor의 실험치를 사용하여 이들 착물의 자기모멘트를 계산하였다. 축방향으로 일그러진 팔면체 $[Ti(III)A_3B_3]$형태 착물의 계산한 자기모멘트가 실험치와 비교적 일치하였다. 팔면체로부터 축방향 일그러짐이 커짐에 따라 그리고 orbital reduction factor가 감소함에 따라 계산한 자기모멘트의 값이 크게 감소하였다. 축방향대칭보다 낮은 리간드장으로 일그러진 팔면체착물의 자기모멘트를 계산하는 방법을 발전시켰으며 계산한 자기모멘트를 기초로 하여 일그러진 팔면체 $[Ti(III)A_3B_3]$형태 착물의 구조를 논의하였다.

• 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.

• Bulletin of the Korean Chemical Society
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• 제3권3호
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• pp.104-109
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• 1982

A method to calculate the magnetic moments for $d^1$ and $d^2$ complexes in a strong crystal field of trigonal symmetry has been developed in this work choosing the trigonal axis (Ⅲ) as the quantization axis. The calculated magnetic moments using this method for $d^1$ and $d^2$ complexes in a strong trigonal ligand field fall in the range of the experimental values. The dipolar shifts for $d^1$ and $d^2$ complexes in a strong trigonal ligand field are also calculated using the calculated magnetic susceptibility components. The calculated values of the dipolar shifts also fall in the reasonable range.

• 대한화학회지
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• 제24권4호
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• pp.269-279
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• 1980

$t^2_2$ 전자배치를 가진 팔면체 및 일그러진 팔면체 $[V(III)A_3B_3]$형태 착물에 대한 자기모멘트를 계산하는 새로운 방법을 발전시켰다. [A 와 B = O, Cl, N, F 또는 Br]. 이 방법에 의하여 계산한 자기모멘트가 실험치와 비교적 잘 일치한다. 일그러진 팔면체 $[V(III)A_3B_3]$형태 착물의 계산한 자기모멘트는 tetragonal distortion의 크기가 증가함에 따라 감소한다. 자기모멘트에 대한 k (orbital reduction factor), $\xi'$ 및 온도의 영향을 또한 고찰하였다. 쌍극자모멘트 및 편극율에 대한 $^3T_1$ 분자궤도함수의 기여분을 계산하는 새로운 방법을 발전시켰다. 이 방법에 의하여 계산한 $^3T_1$ 분자궤도함수의 기여분은 합리적인 범위안에 들었다.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2009년 추계학술대회논문집
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• pp.88-92
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• 2009

When exposed to uniform magnetic fields externally applied, paramagnetic particles acquire dipole moments and the induced moments interacting with each other lead to the formation of chainlike structures or clusters of particles aligned with the field direction. A direct simulation method, based on the Maxwell stress tensor and a fictitious domain method, is applied to solve flows with magnetic chains in simple shear flow. We assumed that the particles constituting the chains are paramagnetic, and inertia of both flow and magnetic particles is negligible. The numerical scheme enables us to take into account both hydrodynamic and magnetic interactions between particles in a fully coupled manner, enabling us to numerically visualize breakup and reformation of the chains by the combined effect of the external field and the shear flow. Simple shear flow with suspended magnetic chains is solved in a periodic domain for a given magnetic field. Dynamics of interacting magnetic chains is found to be significantly affected by a dimensionless parameter called the Mason number, the ratio of the viscous force to the magnetic force in the shear flow. The effect of particle area fraction on the chain dynamics is investigated as well.

• Nuclear Engineering and Technology
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• 제51권5호
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• pp.1373-1380
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• 2019

Besides promising implications as fertile nuclear materials, thorium carbonitrides are of great interest owing to their peculiar physical and chemical properties, such as high density, high melting point, good thermal conductivity. This paper reports first-principles simulation results on the structural, electronic and magnetic properties of cubic thorium carbonitrides $ThC_xN_{(1-x)}$ (X = 0.03125, 0.0625, 0.09375, 0.125, 0.15625) employing formalism of density-functional-theory. For the simulation of physical properties, we incorporated full-potential linearized augmented plane-wave (FPLAPW) method while the exchange-correlation potential terms in Kohn-Sham Equation (KSE) are treated within Generalized-Gradient-Approximation (GGA) in conjunction with Perdew-Bruke-Ernzerhof (PBE) correction. The structural parameters were calculated by fitting total energy into the Murnaghan's equation of state. The lattice constants, bulk moduli, total energy, electronic band structure and spin magnetic moments of the compounds show dependence on the C/N concentration ratio. The electronic and magnetic properties have revealed non-magnetic but metallic character of the compounds. The main contribution to density of states at the Fermi level stems from the comparable spectral intensity of Th (6d+5f) and (C+N) 2p states. In comparison with spin magnetic moments of ThSb and ThBi calculated earlier with LDA+U approach, we observed an enhancement in the spin magnetic moments after carbon-doping into ThN monopnictide.

• Journal of Magnetics
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• 제16권3호
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• pp.201-205
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• 2011

We performed total energy and electronic structure calculations for the basic ground state properties of Fe using the conventional generalized gradient approximation (GGA) and screened hybrid functionals as the form of the exchange-correlation functional. To that end, we calculated structural (equilibrium lattice constants, bulk moduli, and cohesive energies) and electronic (magnetic moments and densities of states) properties. Both functional calculations gave the correct ground state, the ferromagnetic bcc phase, in which the structural parameters agreed well with experimental results. However, the description of the cohesive energies and magnetic moments at the ground state exhibited different behavior from each other: the unusually small cohesive energy and large magnetic moment were observed in the screened hybrid functional calculations compared to the GGA calculations. The reason for the difference was examined by analyzing the calculated electronic structures.

• Corrosion Science and Technology
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• 제3권5호
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• pp.222-225
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• 2004

A portable RF HTS SQUID-based susceptometer was applied to the measurement of fatigue behavior for type 316L(N) stainless steel containing 0.04% to 0.15% nitrogen content. Strain-controlled low cycle fatigue (LCF) tests were conducted at RT and $600^{\circ}C$ in air an atmosphere, and the magnetic moments were measured after the fatigue test using HTS SQUID. The magnetic moment of an as-received sample is higher than that of a fatigued sample in all the temperature ranges irrespective of the nitrogen content. The fatigue life decreased with an increasing test temperature up to $500^{\circ}C$, but increased at $600^{\circ}C$. The change of the magnetic moments by LCF test is attributed to the stress induced micro defects.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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• pp.127.1-127.1
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• 2013

Recent experimental evidence that fluorinated graphene creates local magnetic moments around F adatoms has not been supported by semilocal density-functional theory (DFT) calculations where the adsorption of an F adatom induces no magnetic moment in graphene. Here, we show that such an incorrect prediction of the nonmagnetic ground state is due to the self-interaction error inherent in semilocal exchange-correlation functionals. The present hybrid DFT calculation for an F adatom on graphene predicts not only a spin-polarized ground state with a spin moment of ${\sim}1{\mu}_B$, but also a long-range spin polarization caused by the bipartite nature of the graphene lattice as well as the induced spin polarization of the graphene states. The results provide support for the experimental observations of local magnetic moments in fluorinated graphene.

• 한국자기학회지
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• 제23권6호
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• pp.179-183
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• 2013

최근에 발견된 $d^0$ 반쪽금속성을 가지는 호이슬러 화합물 $N_2KCa$와 $O_2KCa$이 합금을 이루었을 때 그 반쪽금속성과 자성을 제일원리 방법을 이용하여 연구하였다. 계산을 통해 얻은 상태밀도와 총 자기모멘트를 통해 고려의 대상인 $N_{1.5}O_{0.5}KCa$, NOKCa, $N_{0.5}O_{1.5}KCa$ 등 세 가지 화합물 모두 반쪽금속성 나타냄을 알 수 있었다. 이들 화합물에서 N 원자와 O 원자의 자기모멘트는 순수물질에 비해 상당히 증가하였으며, K 원자의 자기모멘트는 상당히 큰 음의 값을 가졌다. 각 원자들의 자기모멘트와 계산된 원자별 상태밀도를 연관시켜 자성과 반쪽금속성을 논의하였다.