• 한국재료학회:학술대회논문집
• /
• 한국재료학회 2001년도 추계 학술발표강연 및 논문개요집
• /
• pp.51-51
• /
• 2001

• 한국마이크로전자및패키징학회:학술대회논문집
• /
• 한국마이크로전자및패키징학회 2004년도 추계 기술심포지움 초록집
• /
• pp.73-73
• /
• 2004

• 한국전기전자재료학회논문지
• /
• 제18권7호
• /
• pp.589-593
• /
• 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.

• 한국전기전자재료학회논문지
• /
• 제19권5호
• /
• pp.457-460
• /
• 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.

• 한국전기전자재료학회:학술대회논문집
• /
• 한국전기전자재료학회 2004년도 추계학술대회 논문집 Vol.17
• /
• pp.218-221
• /
• 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.

• 한국재료학회지
• /
• 제17권12호
• /
• pp.637-641
• /
• 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.

• 대한전기학회:학술대회논문집
• /
• 대한전기학회 2005년도 제36회 하계학술대회 논문집 C
• /
• pp.2028-2030
• /
• 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.