• 한국자기학회지
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• 제5권5호
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• pp.846-853
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• 1995

국소섭동을 포함하는 비대칭성 계의 전자구조 물성을 연구하기 위해서 밀접 결합 (tight-binding ; TB) linear-muffin-tin-orbital(LMTO) 방법과 회귀(recursion ; R) 방법을 결합한 실공간 전자구조 방법인 제일원리-자체충족적-스핀분극 TB-LMTO-R 방법을 개발하였다. 이 방법을 강자성 물질인 bcc Fe, hcp Co, fcc Ni등에 적용하여 송이의 크기, 회귀 계수, TB-LMTO Hamiltonian의 차수등을 변화시키며 국소 상태밀도와 자기 모멘트등의 수치적 수렴도를 고찰하였다. 송이 크기는 5,000개 원자 이상, 연속 분수 계수 n은 40이상, TB-LMTO Hamiltonian의 차수는 2차 이상이며 TB-LMTO-R 방법이 기존의 LMTO 방법의 결과와 거의 일치하는 결과를 준다는 사실을 얻었고 실공간 전자 구조 방법으로 TB-LMTO-R 방법의 충분한 신뢰도를 확인 하였다.

• 한국자기공명학회논문지
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• 제24권1호
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• pp.9-15
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• 2020

Nitrogen vacancy center (NV center) in diamond has recently been appeared as a promising candidate for hyperpolarization applications due to its optical pumping property by laser. Optically Detected Magnetic Resonance (ODMR) has been used as a conventional method to obtain the resonance spectrum of NV centers. ODMR, however, has a shortcoming of sensitivity and a limitation of subjects, such that the degree of hyperpolarization can hardly be estimated, and that the spins other than NV centers are invisible. In contrast, Electron Spin Resonance (ESR) spectroscopy is known to proportionally reflect the degree of spin polarization. In this work, we successfully observed the optically-induced hyperpolarization of NV spins in diamond through CW-ESR spectroscopy with an X-band system. All the NV peaks were identified by calculating the eigenvalues of NV spin Hamiltonian. The intensities of NV peaks were enhanced over 240 times after optical pumping. The enhanced peaks corresponding to the transition from |m_s=0> to |m_s=-1> revealed inverted phases, while other peaks remained in-phase. The optically-induced hyperpolarization on NV spins can be a useful polarization source, leading to ¹³C nuclear hyperpolarization in diamond.

• Bulletin of the Korean Chemical Society
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• 제11권2호
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• pp.85-88
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• 1990

The electron paramagnetic resonance (EPR) spectrum of the copper (II) complex with the 2-methylamino-1-cyclo-pentene-1-dithiocarboxylate (acdc) anion, $Cu(N-CH_3acdc)_2$ has been studied in the diamagnetic host lattices afforded by the corresponding divalent nickel, zinc, cadmium and mercury complexes. EPR parameters of the complex support the exclusive use of sulfur atoms by the ligand in metal binding. A combination of host lattice structure and covalency effects can be account for the observed spin-Hamiltonian parameters.

• Journal of Magnetics
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• 제17권1호
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• pp.13-18
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• 2012

Starting with Kubo's formula and using the projection operator technique introduced by Kawabata, EPR lineprofile function for a $Mn^{2+}$-doped wurtzite structure GaN semiconductor was derived as a function of temperature at a frequency of 9.49 GHz (X-band) in the presence of external electromagnetic field. The line-width is barely affected in the low-temperature region because there is no correlation between the resonance fields and the distribution function. At higher temperature the line-width increases with increasing temperature due to the interaction of electrons with acoustic phonons. Thus, the present technique is considered to be more convenient to explain the resonant system as in the case of other optical transition systems.

• 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.

• 한국콘텐츠학회:학술대회논문집
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• 한국콘텐츠학회 2007년도 추계 종합학술대회 논문집
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• pp.209-211
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• 2007

2차원 상호작용하는 페르미온 계에 대한 혼돈 대각화 계산의 컴퓨터 계산 시간이, 대칭성 연산과 같은 여러 가지 방법을 이용함으로써 감소되었다. 첫째로, 각각의 격자를 업스핀(${\uparrow}$) 격자와 다운스핀(${\downarrow}$) 격자로 나누어서 2부분 격자가 가능케 했다. 이에 따라, 유효한 바탕 상태는 업스핀 배열에 다운스핀 배열을 겹침으로써 얻어진다. 결과적으로, 시험 바탕 상태를 저장하는데 사용되는 메모리 공간이 현저하게 감소되었다. 두 번째로, 바탕 상태 집합을 구성할 때, 해밀토니안 행렬의 원소들을 순람표에 기록하였다. 그럼으로써, 혼돈 대각화 과정에서 해밀토니안 행렬의 원소들을 반복적으로 계산하는 것을 피했다. 세 번째로, 바탕 상태 집합에 대칭성 연산을 적용함으로써 원 바탕 상태 집합이 대칭성 연산의 고유벡터들로 구성된 새로운 바탕 상태 집합으로 변환되었다. 기저 상태 파동함수는 대칭적인 바탕상태 (결합상태) 집합으로부터 구성되었다. 결과로서, 대칭성 연산을 이용함으로써, 혼돈 대각화 계산에 쓰이는 바탕상태의 총 개수가 50%까지 감소되었다.

• Journal of Magnetics
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• 제17권4호
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• pp.255-260
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• 2012

In this study, we determine that the electron paramagnetic resonance line-width (EPRLW) is axially symmetric about the c-axis and analyze the spin Hamiltonian with an isotopic g-factor of 1.9920 at a frequency of 9.5 GHz. It should be noted that the electron paramagnetic resonance signals are Lorentzian. Our findings show that the EPRLW decreases exponentially with an increase in the temperature; i.e., its temperature dependence in the range 300-400 K obeys Arrhenius behavior, this kind of temperature dependence indicates an off-center a motional narrowing of the spectrum when $Mn^{2+}$ impurity ions substitute for $Nb^{5+}$ ions. The specific heats follow a linear dependence suggesting a simple Debye $T^3$ behavior.

• 한국초전도ㆍ저온공학회논문지
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• 제26권2호
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• pp.9-18
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• 2024

The current study deals with the possible interplay between superconductivity and spin density wave in two band model high temperature iron based superconductor (FeBSC) Ba_1-xNa_xFe₂As₂. The electron and hole bands in the presence of the inter-band interaction between the two bands is becoming a vital issue to deal with the high temperature physics of the iron-based superconductors. In this research work, a model Hamiltonian appropriate for the system under consideration has been developed and the temperature dependent Green's function technique has been employed to get the solution for the equations of motion constructed for the two band model high temperature FeBSC Ba_1-xNa_xFe₂As₂. By making use of the decoupling procedure, the equations of motion for the dependence of superconducting transition temperature (T_C) on spin density wave(SDW) order parameter (Δ_SDW) in the electron intra-band (Δ_sc(e)) , hole intra-band (Δ_sc(h)) and inter-band (Δ_sc(eh)) for Ba_1-xNa_xFe₂As₂ have been obtained. We have also obtained the expression for the dependence of spin density wave transition temperature(T_SDW) on Δ_SDW for Ba_1-xNa_xFe₂As₂. Using some plausible approximations and appropriate experimental values for the parameters in the obtained equations of motion, phase diagrams of T_C versus Δ_sc(e), Δ_sc(h) and Δ_sc(eh) are plotted. Furthermore, a phase diagram of T_SDW versus Δ_SDW is plotted for the material under consideration. Finally, using the above mentioned phase diagrams, the interplay between superconductivity and spin density wave in the two band model high temperature FeBSC Ba_1-xNa_xFe₂As₂ has been demonstrated to be a very distinct possibility. The agreement of the current finding with the experimental observations is quite commendable.

• Nuclear Engineering and Technology
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• 제5권1호
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• pp.38-43
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• 1973

A $X_4$형분자인 C $H_4$, Si $H_4$, Ge $H_4$, C $F_4$, Si $F_4$ 및 Ge $F_4$의 양자 또는 불소원자핵의 spin과 분자의 회전사이의 상호작용의 크기를 나타내는 spin-rotation constant $c_{av}$ 를 분자선자기공명방법에 의하여 실험적으로 결정하였다. 강자장근사에 의한 Hamiltonian 은 W $m_{I}$ $m_{J}$=- $g_{I}$ $m_{I}$H- $g_{J}$ $m_{J}$H- $C_{av}$ $m_{I}$ $m_{J}$로 주어지며, $c_{av}$ 는 C tensor의 trace의 3분지 1이 된다. 원자핵자기공오곡선은 v=- $g_{I}$H- $c_{av}$ $m_{J}$로 주어지는 여러개의 회전광공오선의 중첩으로 이룩되며, 전체곡선은 Gauss곡선으로 근사하여 $c_{av}$ 값을 구하였다. 회전공오선은 v= $g_{J}$H- $C_{av}$ $m_{I}$로 주어지며, $m_{I}$는 0, $\pm$1, $\pm$2의 값을 갖는다. $c_{av}$ 의 크기는 인접하는 두 회전공오곡선사이의 진동수치로서도 구할수 있다. 본실험에서 원자핵공오과 회전공오 공히 이용되였다. $c_{av}$ 의 부호는 분자선자기공오실험에서 쓰이는 방법으로서, 양자화되여서 불균일자장에서 분리된 분자선을 진행하는 방향의 좌측 또는 우측에서 부분적으로 차단하면서, 공오곡선의 변화를 보는것으로, 결정된 부호 와 $c_{av}$ 의 크기는 다음과 같다. C $H_4$; -10.3$\pm$0.4kHz Si $H_4$; +3.71$\pm$0.08kHz / Ge $H_4$; +3.79$\pm$0.13kHz C $F_4$; -6.81$\pm$0.08kHz / Si $F_4$; -2.46$\pm$0.06kHz Ge $F_4$; -1.84$\pm$0.04kHz

• Journal of Magnetics
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• 제17권4호
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• pp.251-254
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• 2012

The electron paramagnetic resonance (EPR) of the $Eu^{2+}$ ion in $SrCl_2$:Eu single crystal has been investigated using an X-band spectrometer. The angular dependence of magnetic resonance positions for the $Eu^{2+}$ impurity ion in the crystallographic aa-plane is analyzed with effective spin-Hamiltonian. The EPR spectra of the isolated $Eu^{2+}$ center merged to each other. The hyperfine splitting of the isolated $Eu^{2+}$ center due to the $^{151}Eu$ nucleus is approximately 35 G. Three kinds of $Eu^{2+}$ centers except the isolated $Eu^{2+}$ center, $Eu^{2+}$ pairs, $Eu^{2+}$ triples, and other $Eu^{2+}$ clusters, are split from the fitting of the integrated experimental spectrum with the Gaussian curve. The calculated spectroscopic splitting parameters of the $Eu^{2+}$ pairs, $Eu^{2+}$ triples, and other $Eu^{2+}$ clusters in $SrCl_2$:Eu crystal are $g_1$ = 2.06, $g_2$ = 1.94, and $g_3$ = 1.93, respectively.