• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.723-727
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• 2003

Recently the ab initio effective valence shell Hamiltonian method $H^v$ has been extended to treat spin-orbit coupling in atoms or molecules. The quasidegenerate many-body perturbation theory based $H^v$ method has an advantage of determining the spin-orbit coupling energies of all valence states for both the neutral species and its ions with a similar accuracy from a single computation of the effective spin-orbit coupling operator. The new spin-orbit $H^v$ method is applied to calculating the fine structure splittings of the valence states of SiH, $SiH^+$, and $SiH^{2+}$ not only to assess the accuracy of the method but also to investigate the spin-orbit interaction of highly excited states of SiH species. The computed spin-orbit splittings for ground states are in good agreement with experiment and the few available ab initio computations. The ordering of fine structure levels of the bound and quasi-bound spin-orbit coupled valence states of SiH and its ions, for which neither experiment nor theory is available, is predicted.

• 대한화학회지
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• 제23권2호
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• pp.65-74
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• 1979

팔면체$ [Ti(Ⅲ)A_3B_3]$, $ [V(Ⅲ)A_3B_3]$, $ [Fe(Ⅲ)A_3B_3]$ 및 $ [Ni(Ⅱ)A_3B_3]$ 형태 착물의 바닥상태에 대한 리간드 궤도함수의 spin-orbit coupling의 영향을 고찰하여 보았다. 리간드 궤도함수의 spin-orbit coupling이 바닥상태의 파동함수에는 영향을 주지 않았으나 에너지 준위의 분열에는 영향을 주었으며, 그 크기는 Ti(Ⅲ) > V(Ⅲ) > Fe(Ⅲ)의 순서로 감소하였다

• Journal of Magnetics
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• 제15권1호
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• pp.7-11
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• 2010

Spin-orbit coupling (SOC) is a source of strong spin dephasing in two- and three-dimensional semiconducting systems. We report that spin dephasing in a two-dimensional electron gas can be suppressed by introducing a quantum point contact. Surprisingly, this suppression was not limited to the vicinity of the contact but extended to the entire two-dimensional electron gas. This facilitates the electrical control of the spin degree of freedom in a two-dimensional electron gas through spin-orbit coupling.

• Bulletin of the Korean Chemical Society
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• 제18권9호
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• pp.976-981
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• 1997

The magnetic susceptibilities of molybdenum ions with 4d1 electronic configuration in the octahedral crystal field were calculated on the basis of ligand field theory. The experimental magnetic susceptibilities for molybdenum ions, which are stabilized at the octahedral site in the perovskite lattice of Ba2ScMoⅤO6 and Sr2YMoⅤO6, were compared with the theoretical ones. We have tried to fit their temperature dependence of magnetic susceptibility with ligand field parameters, spin-orbit coupling constant ζSO, and orbital reduction parameter κ according to intermediate field coupling and strong field theory. Strong field coupling theory could not explain experimental curves without unrealistically large axial ligand field, since it ignores the mixing up between different state via spin-orbit interaction and ligand field. On the other hand, the intermediate field coupling theory could successfully reproduce experimental data in octahedral and trigonal ligand field. The fitting result demonstrates not only the fact that spin-orbit interaction is primarily responsible for the variation of magnetic behavior but also the fact that effective orbital overlap, enhanced by cubic crystal structure, reduces significantly orbital angular momentum as indicated by κ parameter.

• Bulletin of the Korean Chemical Society
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• 제34권1호
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• pp.179-187
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• 2013

We describe newly developed software named KPACK for relativistic electronic structure computation of molecules containing heavy elements that enables the two-component ab initio calculations in Kramers restricted and unrestricted formalisms in the framework of the relativistic effective core potential (RECP). The spin-orbit coupling as relativistic effect enters into the calculation at the Hartree-Fock (HF) stage and hence, is treated in a variational manner to generate two-component molecular spinors as one-electron wavefunctions for use in the correlated methods. As correlated methods, KPACK currently provides the two-component second-order M${\o}$ller-Plesset perturbation theory (MP2), configuration interaction (CI) and complete-active-space self-consistent field (CASSCF) methods. Test calculations were performed for the ground states of group-14 elements, for which the spin-orbit coupling greatly influences the determination of term symbols. A categorization of three procedures is suggested for the two-component methods on the basis of spin-orbit coupling manifested in the HF level.

• 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.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2017년도 임시총회 및 하계학술연구발표회
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• pp.175-175
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• 2017

• 한국초전도학회:학술대회논문집
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• 한국초전도학회 2004년도 High Temperature Superconductivity Vol.XIV
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• pp.23-23
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• 2004

• Transactions on Electrical and Electronic Materials
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• 제12권4호
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• pp.140-143
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• 2011

The growth and characterization of $In_{0.5}Ga_{0.5}As/In_{0.5}Al_{0.5}As$ narrow-gap inverted high electron mobility transistor structures, developed as a candidate material for spin-injection devices, are presented in this study. We have grown samples possessing surface $In_{0.5}Ga_{0.5}As$ channels of different thicknesses (30 nm and 60 nm) both with and without a thin 3 nm $In_{0.5}Ga_{0.5}As$ cap layer by using molecular beam epitaxy. We then investigated the in-plane transport properties as well as the Rashba spin-orbit coupling constant of the two-dimensional electron gas confined at the heterojunction interface.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2011년도 자성 및 자성재료 국제학술대회
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• pp.105-105
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• 2011