• Bulletin of the Korean Chemical Society
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• v.18 no.9
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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.

• Journal of the Korean Chemical Society
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• v.20 no.3
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• pp.198-205
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• 1976

The integral Hellmann-Feynman Theorem of Parr is generalized to give a full significance to the off-diagonal form, and certain aspects of it are discussed. By use of the generalized form of the theorem, effects of configuration interaction to the crystal field theory are examined, taking perturbation energies of all order collectively into account. Thus, it is shown that there do not exist, especially when the field is strong, the radial integral which is common to all states characterized by ${\Gamma}$, S and m, and could be parametrized. If, however, one restricts the perturbing excited states only to those angularly undistorted and radially equally distorted, there results simple scaling of the crystal field parameter 10 Dq and Condon-Slater parameter $F^n$ defined within the framework of the classical crystal field theory.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.7 no.4
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• pp.548-554
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• 1997

The single crystal of $Mg_{0.16}Zn_{0.84}$Te:Co(Co:0.01 mole%) was grown by vertical Bridgman method. The crystal structure of $Mg_{0.16}Zn$_{0.84}$Te:Co and optical absorption properties of this compound were studied. The grown single crystal has a cubic structure and a lattice constant a=6.1422 $\AA$ were determined by X-ray diffraction. As a result of the optical absorption spectra of $Mg_{0.16}Zn_{0.84}$Te:Co, the intracenter transitions due to $Co^{2+}$ ions were detected for $A-band:^4A_2(^4F){\to}^4T_2(^4F),\; B-band:^4A_2(^4F){\to}^4T_1(^4F), C- band:^4A_2(^4F){\to}^4T_1(^4P)$.The charge transfer transition near the absorption edge was observed in the wavelength range of 550 to 770 nm. According to the crystal field theory, the crystal field parameter(Dq) and the Racah parameter(B) were determined.

• Journal of the Korean Chemical Society
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• v.17 no.6
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• pp.395-405
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• 1973

By use of an Integral Hellmann-Feynman formula, the cubic crystal field splitting 1O Dq in $KNiF_3$ is calculated from first principles. Numerical values of covalency parameters and necessary integrals are quoted from Sugano and Shulman. The result, 7100$cm^{-1}$, is in excellent agreement with the observed value, 7250$cm^{-1}$. It is found that higher order perturbation energy correction is of the same order of magnitude as 10 Dq itself and is, therefore, essential tin calculating 10 Dq from first principles. It is also found that the point charge potential is the dominant part of the crystal field potential.

• Journal of the Korea Institute of Information and Communication Engineering
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• v.9 no.8
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• pp.1793-1798
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• 2005

We model the nucleation and motion of defects in the liquid crystal display device with inhomogeneous surface by using fast Q-tensor method, which can calculate scalar order parameter S and nucleation of the defect in the liquid crystal director field. In order to model the defect, homeotropic aligned liquid crystal cell with step inhomogeneous electrode which has a height of $1{\mu}m$ is used. From the simulation, we can observe the nucleation and line of the defect from surface inhomogeneity and the experiment is performed for confirmation.

• Journal of the Korean Institute of Telematics and Electronics
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• v.12 no.6
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• pp.5-8
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• 1975

An Insb magnetic fluxmeter was made of InSb Single Crystal that was grown by Bridgemannmethods and then purified by vapor cone refining method. We investigated some properties of the InSb magneto fluxmeter. It was found that the resistivity and the Hall Coefficient of this single Crystal Were 4.4${\times}10^{-2}{\Omega}$ and $4.5\textrm{cm}^3$/Coul, respectively, at room temperature. The Characteristic Curve of the InSb magnetic fluxmeter between the magnetic field the Hall voltage, with the Current flowing through the element a Parameter, had good lineanty i.e., We obtained a linear Calibration Curve of the flwmeter. The fluxmeter erved the purpose well enough up to 5 k-gaus.

• Proceedings of the Korea Contents Association Conference
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• 2003.05a
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• pp.298-302
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• 2003

Inorganic Crystal Structure Database, the essential information in the chemistry field for synthesis and property research of inorganic materials, has been constructed. The data source is obtained from the FIZ-Karlsruhe, about 65, 000 records of the coverage period is 1915 year to present. This paper describes the database schema and retrieval system of the Inorganic Crystal Structure Database designed for the speedy and efficient retrieval, especially developed into supporting numeric retrieval of the crystal structure cell parameter.

• Journal of the Korean Chemical Society
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• v.21 no.1
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• pp.23-31
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• 1977

For the metal complex of $d^1$ configuration with the octahedrally coordinated ligands, the crystal field parameter, 10Dq, is calculated from first principles within the framework of the crystal field theory. With the point charge model, the configuration interaction is introduced by use of the Shull-L$\"{o}$wdin functions. Through the Integral Hellmann-Feynman Theorem, the higher order effect is visualized. It is found that the higher order effect on 10Dq is about $50{\%}$ of the first order effect. Since 3d function is angularly undistorted and radially equally distorted in $E_g\;and\;T_{2g}$ states, due to the octahedral potential, the calculated 10Dq is still the unique parameter for the splitting.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.17 no.1
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• pp.35-40
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• 2007

Cobalt ($Co^{2+}$) doped yttria stabilized cubic zirconia (YSZ, $Y_2O_3\;:\;25{\sim}50wt%$) single crystals grown by a skull melting method were heat-treated in $N_2\;at\;1000^{\circ}C$ for 5 hrs. The reddish brown single crystals were changed into either violet or blue color, respectively. Before and after heat treatment, the Co-doped YSZ crystals cut for wafers (${\phi}6.5{\times}t\;2mm$) and round brilliant (${\phi}10mm$). The optical and structural properties were examined by UV-VIS spectrophotometer and XRD. These results are analyzed absorption by $Co^{2+}\;(^4A_2(^4F)\to{^4P})\;and\;Co^{3+}$, change of energy gap and lattice parameter.

• Journal of the Korean Vacuum Society
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• v.4 no.3
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• pp.334-341
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• 1995

IB-AI-VIB2 및 IB-AI-VIB2 :Co2+ 결정을 고순도 원소를 출발 물질로 하고 iodine을 수송 매체로 사용하여 chemical transport reaction method로 성장시켰다. 성장된 결정의 결정구조는 chalcopyrite 구조였으며, energy gap은 direct band gap으로 3.514~1.814 eV 정도로 주어졌으며, cobalt를 불순물로 첨가할 때 energy gap은 감소하였다. IB-AI-VIB2 :Co2+ 결정에서 첨가된 cobalt가 모체결정의 Td symmetry site에 Co2+ ion으로 위치하여, Co2+ ion의 energy 준위 사이의 전자전이에 기인하는 불순물 광흡수 peaks가 나타났다. 이 불순물 광흡수 peaks에 결정장 이론을 적용하여 구산 1st-order spin-orbit coupling parameter(λ)는 -183~ -189cm-1정도였고, 2nd-order spin-orbit coupling parameter(P)는 225~239 cm-1정도였으며, crystal field parameter(Dq)는 328~395cm-1, Racah parameter(B)는 531~552cm-1정도였다.