• Journal of the Korean Magnetics Society
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• v.11 no.4
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• pp.151-156
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• 2001

Recently many studies on manganese oxides Ln$_{1-x}$A$_{x}$MnO$_3$(Ln=La, Pr, Nd lanthannide; A=Ca, Sr, Ba, Pb +2 ions) reported CMR properties. CMR have been also found in chalcogenide spinels. We have investigated that Ni ion substitutions for Fe ion have effects on CMR properties in chacogenide spinels Ni$_{x}$Fe$_{1-x}$Cr$_2$S$_4$. It was found that with increasing Ni concentration Jahn-Teller distortion was strengthened and Curie temperature T$_{c}$ was increased. CMR properties could be explained with Jahnl-Teller effect, half-metallic electronic structure, and the alignment of magnetic domain due to the strong magnetic field, which is different in that double exchange interactions dominate CMR properties in manganese oxides.

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1511-1515
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• 2014

The multiconfiguration second-order perturbation theory (CASPT2) and complete active space self-consistent field (CASSCF) methods were employed to calculate the geometries and energy levels for the low-lying electronic states of 1,3,5-$C_6H_3Cl{_3}^+$ ion. The CASPT2 values for the 1,3,5-$C_6H_3Cl{_3}^+$ ion were in reasonable agreement with the available experimental values. The current calculations augmented previous theoretical investigations on the ground state and assigned the low-lying excited electronic states of the 1,3,5-$C_6H_3Cl{_3}^+$ ion. The Jahn-Teller distortion in the excited electronic state for the 1,3,5-$C_6H_3Cl{_3}^+$ ion were reported for the first time.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.9 no.2
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• pp.245-250
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• 1999

The effect of cation substitution on the inonic conductivity was studied in $(Li_{0.5}La_{0.5})_{1-y}Sr_yTi_{1-x}Mn_xO_3$ system. In case of Sr substitution, the ionic conductivity abrubtly decreased over y=0.05. This may be caused by the decrease of lithium contents which contribute to lithium inonic conductivity. Jahn-Teller distortion as well as lattice parameter variation influenced the inonic conductivity in case of Mn substitution. A and B-site cations effects on the conductivities were found to be independent, and the ionic conductivity as high as $2.8{\times}10^{-2}$S/cm was obtained in x=0.0006 and y=0.05.

• Journal of the Korean Vacuum Society
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• v.15 no.5
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• pp.527-533
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• 2006

Spinel $LiNi_xMn_{2-x}O_4$ thin films were synthesized up to x = 0.9 by a sol-gel method employing spin-coating. The Ni-substituted films were found to maintain cubic structure at low x but to exhibit tetragonal structure for $x{\geq}0.6$. Such cubic-tetragonal phase transition indicates that $Ni^{3+}(d7)$ ions with low-spin $(t_{2g}^6,e_g^1)$ state occupy the octahedral sites of the compound, thus being subject to the Jahn-Teller distortion. By x-ray photoelectron spectroscopy both $Ni^{2+}$ and $Ni^{3+}$ ions were detected. Optical properties of the $LiNi_xMn_{2-x}O_4$ films were investigated by spectroscopic ellipsometry (SE) in the visible?ultraviolet range. The measured dielectric function spectra by SE mainly consist of broad absorption structures attributed to charge-transfer (CT) transitions, $O^{2-}(2p){\rightarrow}Mn^{4+}(3d)$ for 1.9 $(t_{2g})$ and $2.8{\sim}3.0$ eV $(e_g)$ structures and $O^{2-}(2p){\rightarrow}Mn^{3+}(3d)$ for 2.3 $(t_{2g})$ and $3.4{\sim}3.6$ eV $(e_g)$ structures. Also, sharp absorption structures were observed at about 1.6, 1.7, and 1.9 eV, interpreted as due to d-d crystal-field transitions within the octahedral $Mn^{3+}$ ion. The strengths of these absorption structures are reduced by the Ni substitution. Rapid reduction of the CT transition strength involving the eg states for x = 0.6 is attributed to the reduced wavefunction overlap between the $e_g$ and the $O^{2-}(2p)$ states due to the tetragonal extension of the lattice constant by the Jahn-Teller effect.

• Journal of the Korean Magnetics Society
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• v.8 no.3
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• pp.111-117
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• 1998

Recent discovery of colossal magnetoresistance (CMR) phenomena in perovskite manganese oxides has evoked great interest for its physical peculiarity and the possible industrial application. Besides manganese oxides, CMR phenomena is also observed in $Tl_2Mn_2O_7$ with pyrochlore structure and in Cr-based chalcogenide with spinel structure. In this paper, we have studied electronic structures of Cr-based chalcogenide spindles $Fe_{1-x}Cu_xCr_2S_4$ at x=0.0, 0.5, 1.0 using the linearized muffin-tin orbital (LMTO) band method within the local density approximation (LDA). The characteristic resistivity for x=0.0, 0.5 could be explained qualitatively in terms of the half-metalic electronic structure and the Jahn-Teller effect. Especially, the half-metallic nature appearing in the metallic temperature regime is well descibed by the proposed conduction model for x=0.0, 0.5, 1.0. We have suggested, based on the conduction model, that the CMR phenomena observed in these compounds are closely correlated with the obtained half-metallic electronic structure.

• Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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• 2001.05a
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• pp.341-344
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• 2001

We investigate the electronic structure of perovskite PbTiO$_3$ and the microscopic origin of the ferroelectric lattice instability through first-principles pseudopotential calculations. We examine pseudo Jahn-Teller effect to discuss the lattice instability. The JT effect is caused by the hybridization of the p-orbitals of O atoms and d-orbital of Ti atom. We find the JT effect is most significant at Brillouin zone renter.

• Journal of Magnetics
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• v.14 no.2
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• pp.93-96
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• 2009

The Mn-substituted M-type Ba-ferrite ($BaFe_{12-x}Mn_xO_{19}$; x = 0, 2, 4, 6) powders were prepared by the HTTD (High Temperature Thermal Decomposition) method. The effect of $Mn^{3+}$ Jahn-Teller ions on the magnetic properties has been studied by x-ray diffraction, vibrating sample magnetometry, and $M{\ddot{o}}ssbauer$ spectroscopy. With increasing Mn substitution, the lattice parameter $a_0$ increases while $c_0$ decreases. The magnetocrystalline anisotropy constants ($K_1$) were determined as 2.9, 2.2, 1.8, and, $1.3{\times}10^6\;erg/cm^3$ for x = 0, 2, 4, and 6, respectively, by the LAS method. We have studied the change of cation distribution by $M{\ddot{o}}ssbauer$ spectroscopy which is closely related to $K_1$.

• Proceedings of the Optical Society of Korea Conference
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• 1990.02a
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• pp.115-120
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• 1990

The spectroscopic properties of Cr3+-doped sapphire and Ti3+-doped sapphire fibers are reported. Tensile stress produces blue shifts of the R lines and changes in their radiative lifetimes and integrated intensities which can be correlated to stress-induced changes of the crystal-field parameters in a Cr3+-doped sapphire fiber. A net red shift of the zero phonon fluorescence line of 2Eg state and a decrease of the splittings of 2T2g state with uniaxial stress are observed in a Ti3+-doped sapphire. In excitation spectra the two peaks from the 2Eg state are shifted to the blue with different rates. The changes are attributed to the stress-induced changes of crystal field and Jahn-Teller effect.

• Korean Journal of Crystallography
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• v.15 no.1
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• pp.44-50
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• 2004

Spinel structured lithium managanese oxide $(LiMn_2O_4)$ powder with well defined facetted morphology was prepared by precipitation-evaporation method. {111}, {110}, and {100} planes are mainly observed in the $LiMn_2O_4$ powder. And powder shape of tetradecahedron and octahedron was observed depending on the calcinations temperature. The observed powder morphology observed seemed to be related to the nonstoichiometry of the oxygen in the $LiMn_2O_4$ spinel structure. Oxygen nonstoichiometry might be responsible for the Jahn-teller effect and structure transition which in turn affects the surface energy of the {111}, {110}, and {100} planes. Powder shape transition from tetradecahedron to octahedron seemed to be related to the surface energy of the {111}, {110}, and {100} planes with oxygen nonstoichiometry.

• Journal of the Korean Ceramic Society
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• v.36 no.8
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• pp.843-847
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• 1999

The dc resistivity dc magnetization and thermopower of layered perovskite La1.6Ca1.4Mn2O7.07 have been studied. The ceramic sample of La1.6Ca1.4Mn2O7.07 undergoes the metal-insulator transition at 120K while a first-order phase transition from a ferromagnetic phase to a paramagnetic phae is observed at 260 K=TC This behavior is quite different from that of the well-known double exchange ferromagnets such as La1-xCaxMnO3 This phenomenon could be understood by considering the effects of the anisotropic double exchange interaction caused by two dimensional Mn-O-Mn networks in this materials. The dc magnetization between 120K and 250K is nearly constant and decreases rapidly with increasing temperature above 250K The measurements of dc resistivity and thermopower indicate that Zener polaron hopping conduction takes place above 260 K.