• Bulletin of the Korean Chemical Society
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• v.16 no.6
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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.

• Proceedings of the Korean Magnestics Society Conference
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• 2007.12a
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• pp.4-4
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• 2007

• Proceedings of the Korean Magnestics Society Conference
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• 2013.05a
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• pp.11-11
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• 2013

• Proceedings of the Korean Magnestics Society Conference
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• 2002.12a
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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)

• Proceedings of the Korean Magnestics Society Conference
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• 2007.05a
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• pp.120.1-120.1
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• 2007

• Journal of the Korean Chemical Society
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• v.34 no.1
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• pp.37-43
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• 1990

An effect of the spin-orbit coupling interaction of ligand orbitals and the intermixing │3d 〉and│4p > transition metal atomic orbitals on the ground state for a 3$d^9$ system in a strong crystal field of tetragonally distorted tetrahedral symmetry that belongs to the $D_{2d}$ point group has been investigated in this work, applying the degenerate perturbation theory. An LCAO-MO analysis in terms of the known energies of the d-d transitions for the tetragonally distorted $CuCl_4^{2-}$ ion in a single crystal of$Cs_2CuCl_4$shows that the covalent mixing of Cu 3d and ligand Cl 3p orbitals decreases dramatically with increasing Cu 4p contribution. The extent of effect on the energy level splitting for the ground state by the spin-orbit coupling interaction of ligand orbitals decreases significantly in orderTEX>$\Gamma_7(E)\;\to\;\Gamma_6(E)\; >\;\Gamma_7(B_2)\;\to\;\Gamma_6(E)\; >\;\Gamma_7(B_2)\;\to\;\Gamma_7(E)$.

• The Bulletin of The Korean Astronomical Society
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• v.46 no.1
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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.

• Proceedings of the Korean Magnestics Society Conference
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• 2015.11a
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• pp.77-78
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• 2015

• Journal of Magnetics
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• v.16 no.1
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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.

• The Bulletin of The Korean Astronomical Society
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• v.46 no.1
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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.