• 대한화학회지
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• 제20권5호
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• pp.364-373
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• 1976

多原子分子內의 內部廻轉子上에 있는 磁氣核은 分子의 全體廻轉으로 因하여 생기는 磁氣場뿐만 아니라 內部廻轉에 基因하는 磁氣場과도 相互作用할 수 있다. 이 論文에서는 多原子分子內의 內部廻轉子上에 있는 核스핀에 對한 스핀-廻轉相互作用 Hamiltonian을 誘導하였다. 誘導된 Hamiltonian은 스핀과 全體廻轉間의 相互作用을 나타내는 部分 및 스핀과 內部廻轉間의 相互作用을 나타내는 部分과의 合으로 이루어져 있음을 밝혔다. 스핀-廻轉相互作用 tensor와 磁氣的 가리움效果 間의 關係도 또한 調査하였다.

• 한국초전도학회:학술대회논문집
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• 한국초전도학회 2009년도 Korea Superconductivity Society Meeting 2009
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• pp.12-12
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• 2009

• 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.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.864-880
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• 2003

A unified picture for magnetism, superconductivity, quantum optics and other properties of molecule-based materials has been presented on the basis of effective model Hamiltonians, where necessary parameter values have been determined by the first principle calculations of cluster models and/or band models. These properties of the matetials are qualitatively discussed on the basis of the spin and pseudo-spin Hamiltonian models, where several quantum operators are expressed by spin variables under the two level approximation. As an example, ab initio broken-symmetry DFT calculations are performed for cyclic magnetic ring constructed of 34 hydrogen atoms in order to obtain effective exchange integrals in the spin Hamiltonian model. The natural orbital analysis of the DFT solution was performed to obtain symmetry-adapted molecular orbitals and their occupation numbers. Several chemical indices such as information entropy and unpaired electron density were calculated on the basis of the occupation numbers to elucidate the spin and pair correlations, and bonding characteristic (kinetic correlation) of this mesoscopic magnetic ring. Both classical and quantum effects for spin alignments and singlet spin-pair formations are discussed on the basis of the true spin Hamiltonian model in detail. Quantum effects are also discussed in the case of superconductivity, atom optics and quantum optics based on the pseudo spin Hamiltonian models. The coherent and squeezed states of spins, atoms and quantum field are discussed to obtain a unified picture for correlation, coherence and decoherence in future materials. Implications of theoretical results are examined in relation to recent experiments on molecule-based materials and molecular design of future molecular soft materials in the intersection area between molecular and biomolecular materials.

• Journal of the Korean Physical Society
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• 제73권10호
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• pp.1550-1554
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• 2018

The spin cutoff parameters of $^{50-57}Cr$ isotopes have been calculated using a superconducting Hamiltonian with the inclusion of the pairing effect. Their energy and temperature dependences have been studied through comparison with some well-known semi-empirical formulae. This study shows that the microscopic calculation results converge to the Fermi gas model prediction at higher energies. Also, an even-odd effect is evident in the spin cutoff parameters at low temperatures and disappears after the pairing phase transition.

• Journal of Magnetics
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• 제16권2호
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• pp.108-113
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• 2011

The electron spin resonance lineshape (ESRLS) function for the electron spin resonance linewidth (ESRLW) of $Cr^{3+}$ (S = 3/2) in ferroelectric lithium niobate single crystals doped with 0.05 wt% of Cr, is obtained by using the projection operator technique (POT), developed by Argyres and Sigel. The ESRLS function is calculated to be axially symmetric about the c - axis and analyzed by using the spin Hamiltonian $H_{SP}={\mu}_B(B{\cdot}{^\leftrightarrow_{g}}{\cdot}S)+S{\cdot}{^\leftrightarrow_{D}}{\cdot}S$ with the parameters g = 1.972 and D = $0.395\;cm^{-1}$. In the ca plane, the linewidths show a strong angular dependence, whereas in the ab plane, they are independent of the angle. This result implies that the resonance center has an axial symmetry along the c - axis. Further, from the temperature dependence of the linewidths that is shown, it can be seen that the linewidths increase as the temperature increases, at a frequency of v = 9.27GHz. This result implies that the scattering effect increases with increasing temperature. Thus, the POT is considered to be more convenient to explain the scattering mechanism as in the case of other optical resonant systems.

• Nuclear Engineering and Technology
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• 제1권2호
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• pp.103-106
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• 1969

gauge독립한 새로운 unitary변환을 도입함으로서 진동하고 있는 전장안에서의 spin 1/2 가전입자의 운동을 기술하는데 적합한 Dirac 방정식의 표시가 도출되고 있다. 이 새로운 표시에 있어서 potentials를 포함하지 않은 유효 Hamiltonian은 그 비상대론적 근거에서 새로운 특성을 나타내는 사실을 보여주고 있다.

• 한국진공학회지
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• 제21권3호
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• pp.171-177
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• 2012

본 연구에서는 Mn을 첨가시킨 $LiNbO_3$ 단 결정을 기술하는 스핀 해밀토니언으로 계의 고유치를 구하고, 이를 이용하여 자기 감수성을 온도 의존성으로 조사하였다. 선형응답이론에 기초한 Argyres-Sigel의 투영연산자 방법을 이용하여 계의 자체 에너지함수를 유효한 항까지 계산하였다. 초 미세구조 효과를 고려한 온도 의존성의 역 자기 감수성은 온도의 증가에 따라 그 효과가 더욱 크게 나타나는 것으로 조사되었다. 자체에너지 함수의 실수 부분인 선 너비는 온도의 증가에 따라 감소하는데 이는 온도의 증가로 인해 $Nb^{5+}$와 $Li^+$ 이온들이 산소 층과 다른 인접한 산소 층 쪽으로 이동하기 때문인 것으로 보인다.

• 한국자기공명학회논문지
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• 제17권2호
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• pp.92-97
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• 2013

We study the electron spin resonance line-width (ESRLW) of $Fe^{3+}$ in crystalline $LiNbO_3$ ; the ESRLW is obtained using the projection operator method (POM) developed by Argyres and Sigel. The ESRLW is calculated to be axially symmetric about the c-axis and is analyzed by the spin Hamiltonian with an isotopic g factor at a frequency of 9.5 GHz. The ESRLW increases exponentially as the temperature increases, and the ESRLW is almost constant in the high-temperature region (T>8000 K). This kind of temperature dependence of the ESRLW indicates a motional narrowing of the spectrum when $Fe^{3+}$ ions substitute the $Nb^{5+}$ ions in an off-center position. It is clear from this feature that there are two different regions in the graph of the temperature dependence of the ESRLW.

• 한국자기공명학회논문지
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• 제12권2호
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• pp.103-110
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• 2008

Spin Hamiltonian for the paramagnetic center with a three-fold symmetry and high spin ($S{\geq}2$) multiplicity should contain the fourth order zero-field splitting (ZFS) terms. Electron magnetic resonance transition lines of the center with S = 5/2 are expected to split in a pair when the magnetic field is applied off the principal axes of ZFS, while they are superimposed when the magnetic field is applied parallel to the principal axes of ZFS. In this study we report that the transition lines of $Mn^{2+}$ centers at the three-fold symmetric sites in $LiNbO_3$, chemically equivalent but physically different, split in two due to the nonzero fourth order ZFS term.