• Proceedings of the Materials Research Society of Korea Conference
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• 2001.11a
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• pp.51-51
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• 2001

• Proceedings of the International Microelectronics And Packaging Society Conference
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• 2004.11a
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• pp.73-73
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• 2004

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.18 no.7
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• pp.589-593
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• 2005

The electronic states of ZnO doped with Al, Ga and In, which belong to III family elements in periodic table, were calculated using the density functional theory. In this study, the calculation was performed by two Programs; the discrete variational Xa (DV-Xa) method, which is a sort of molecular orbital full potential method; Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The fundamental mixed orbital structure in each energy level near the Fermi level was investigated with simple model using DV-Xa. The optimized crystal structures calculated by VASP were compared to the measured structures. The density of state and the energy levels of dopant elements were shown and discussed in association with properties.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.19 no.5
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• pp.457-460
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• 2006

Y doped zinc oxide (YZO) thin films were deposited on F doped $SnO_2$ (FTO) glass substrate by sol-gel method using the spin-coating system. A homogeneous and stable solution was prepared by dissolving acetate in the solution added diethanolamine as sol-gel stabilizer. YZO films were obtained after preheated on the hot-plate for 5minute before each coating; the number of coating was 3 times. After the coating of last step, annealing of YZO films performed at $450^{\circ}C$ for 30 minute. In order to confirming of a ultraviolet ray interruption and down-conversion effects, optical properties of YZO films, transmission spectrum and fluorescent spectrum were used. Also, for understanding the obtained results by experiment, the elestronic state of YZO was calculated using the density functional theory The results obtained by experiment were compared with calculated structure. The detail of electronic structure was obtained by the discrete variational Xa (DV-Xa) method, which is a sort of molecular orbital full potential method. The density of state and energy levels of dopant element were shown and discussed in association with optical properties.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2004.11a
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• pp.218-221
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• 2004

The electronic state of ZnO doped with Al, Ga and In, which belong to III family elements in periodic table, was calculated using the density functional theory. In this study, the program used for the calculation on theoretical structures of ZnO and doped ZnO was Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The detail of electronic structure was obtained by the describe variational $X{\alpha}(DV-X{\alpha})$(DV-Xa) method, which is a sort of molecular orbital full potential method. The optimized crystal structures obtained by calculations were compared to the measured structure. The density of state and energy levels of dopant elements was shown and discussed in association with properties.

• Korean Journal of Materials Research
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• v.17 no.12
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• pp.637-641
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• 2007

The total energy and strength of Mg alloy doped with Al, Ca and Zn, were calculated using the density functional theory. The calculations was performed by two programs; the discrete variational $X{\alpha}\;(DV-X{\alpha})$ method, which is a sort of molecular orbital full potential method; Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The fundamental mixed orbital structure in each energy level near the Fermi level was investigated with simple model using $DV-X{\alpha}$. The optimized crystal structures calculated by VASP were compared to the measured structure. The density of state and the energy levels of dopant elements was discussed in association with properties. When the lattice parameter obtained from this study was compared, it was slightly different from the theoretical value but it was similar to Mk, and we obtained the reliability of data. A parameter Mk obtained by the $DV-X{\alpha}$ method was proportional to electronegativity and inversely proportional to ionic radii. We can predict the mechanical properties because $\Delta{\overline{Mk}}$is proportional to hardness.

• Proceedings of the KIEE Conference
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• 2005.07c
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• pp.2028-2030
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• 2005

The electrical conductivity of manganese oxide and complex manganese oxide produced by anodic deposition method was measured. The additive transition metal is Cu, Co and Fe. The transition metals like as Cu, Co and Fe improved electrical conductivity of complex manganese oxide compared with manganese oxide. This is coincide with the results of molecular orbital calculation by DV-Xa.