• Bulletin of the Korean Chemical Society
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• 제16권6호
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• pp.547-552
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• 1995

As an extension to the Kramers' restricted Hartree-Fock (KRHF) method [J. Comp. Chem., 13, 595 (1992)], we have implemented the Kramers' restricted configuration interaction (KRCI) program in order to calculate excited states as well as the ground state of polyatomic molecules containing heavy atoms. This KRCI is based on determinants composed of the two-component molecular spinors which are generated from KRHF calculations. The Hamiltonian employed in the KRHF and KRCI methods contains most of all the important relativistic effects including spin-orbit terms through the use of relativistic effective core potentials (REP). The present program which is limited to a small configuration space has been tested for a few atoms and molecules. Excitation energies of the group 14 and 16 elements calculated using the present KRCI program are in good accordance with the spectroscopic data. Calculated excitation energies for many Rydberg states of K and Cs indicate that spin-orbit terms in the REP, which are derived for the ground state, are also reliable for the description of highly excited states. The electronic states of the polyatomic molecule CH3I are probed from the molecular region to the dissociation limit. Test calculations demonstrate that the present KRCI is a useful method for the description of potential energy surface of polyatomic molecules containing heavy atoms.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2007년도 동계학술연구발표회 및 스핀트로닉스와 나노물리에관한 국제심포지움
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• pp.4-4
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• 2007

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2013년도 임시총회 및 하계학술연구발표회
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• pp.11-11
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• 2013

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2002년도 동계연구발표회 논문개요집
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• pp.32-33
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• 2002

최근 세계적 주목을 받고 있는 spin FET[1] 소자의 구현은 강자성 물질에 의하여 반도체에 주입된 spin 편향된 전자가 반도체 계면에 유도된 전기장의 영향을 받아 spin-orbit interaction을 하는 mechanism(Rashbar effect)이 근간을 이루고 있다. 작은 band gap을 가지는 반도체(narrow gap 반도체)는 작은 유효질량의 전자에 의해서 이러한 Rashbar effect[2]를 크게 할 수 있는 물질로서, spin FET 구현을 위한 강력한 후보이며, 요즘 한창 연구되고 있는 주제이기도 하다[3]. (중략)

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2007년도 The 1st International Symposium on Advanced Magnetic Materials
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• pp.120.1-120.1
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• 2007

• 대한화학회지
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• 제34권1호
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• pp.37-43
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• 1990

$D_{2d}$ 점군에 속하는 강결정장의 tetragonally 일그러진 사면체 3$d^9$전자계 착물의 바닥상태에 대한 리간드 궤도함수의 spin-orbit coupling과 중심 금속의 3d와 4p궤도함수의 intermixing이 미치는 영향에 대하여 중첩 섭동론을 사용하여 연구하였다. 단결정 $Cs_2CuCl_4$의 tetragonally 일그러진 $CuCl_4^{2-}$에 대한 d-d전이의 실험값을 사용한 LCAO-MO분석은 구리이온과 리간드 사이의 공유결합성은 Cu 4p orbital의 기여가 증가하므로서 급격히 감소하고 리간드 Cl 3p궤도함수의 spin-orbit coupling 상호작용에 의한 바닥상태의 에너지 준위 분리에 대한 효과는 $\Gamma_7(E)\;\to\;\Gamma_6(E)\; >\;\Gamma_7(B_2)\;\to\;\Gamma_6(E)\; >\;\Gamma_7(B_2)\;\to\;\Gamma_7(E)$의 순서로 감소하였다.

• 천문학회보
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• 제46권1호
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• pp.28.3-29
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• 2021

Galaxies are not just randomly distributed in space; instead, a variety of galaxy alignments have been found over a wide range of scales. Such alignments are the outcome of the combined effect of interacting neighbors and the surrounding large-scale structure. Here, we focus on the spin-orbit alignment (SOA) of galaxy pairs, the dynamical coherence between the spin of a target galaxy and the orbital angular momentum of its neighbor. Based on a recent cosmological hydrodynamic simulation, the IllustrisTNG project, we identify paired galaxies with mass ratios from 1/10 to 10 at z = 0 and statistically analyze their spin-orbit angle distribution. We find a clear preference for prograde orientations (i.e., SOA), which is more prominent for closer pairs. The SOA is stronger for less massive targets in lower-density regions. The SOA witnessed at z = 0 has been developed progressively since z = 2. There is a clear positive correlation between the alignment strength and the interaction duration with its current neighbor. Our results suggest the scenario in which the SOA is developed mainly by interactions with a neighbor for an extended period of time, rather than by the primordial torque exerted by the large-scale structure.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2015년도 자성 및 자성재료 국제학술대회
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• pp.77-78
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• 2015

• 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.

• 천문학회보
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• 제46권1호
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• pp.28.1-28.1
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• 2021

We present a statistical analysis of dark matter halos with interacting neighbors using a set of cosmological simulations. We classify the neighbors into two groups based on the total energy (E₁₂) of the target-neighbor system; flybying neighbors (E₁₂ ≥ 0) and merging ones (E₁₂ < 0). First, we find a different trend between the flyby and merger fractions in terms of the halo mass and large-scale density. The flyby fraction highly depends on the halo mass and environment, while the merger fraction show little dependence. Second, we measure the spin-orbit alignment, which is the angular alignment between the spin of a target halo (${\vec{S}}$ ) and the orbital angular momentum of its neighbor (${\vec{L}}$). In the spin-orbit angle distribution, the flybying neighbors show a weaker prograde alignment with their target halos than the merging neighbors do. With respect to the nearest filament, the flybying neighbor has a behavior different from that of the merging neighbor. Finally, we discuss the physical origin of two interaction types.