• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2003.07a
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• pp.259-262
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• 2003

The surface electronic state of rutile $TiO_2$, which is an oxide semiconductor and has a wide band gap of 3.1 $\sim$ 3.5 eV, was calculated by DV-$X_{\alpha}$ method, which is a sort of the first principle molecular orbital method and uses Hartre-Fock-Slater approximation. The $[Ti_{15}O_{56}]^{-52}$ cluster model was used for the calculation of bulk state and the $[OTi_{11}O_{34}]^{-24}$ model for the surface state calculation. After calculations, the energy level diagrams and the deformation electron density distribution map were compared in both models. As results, it was identified that the surface energy levels are found between the valence and conduction band of bulk $TiO_2$ on the surface area. The energy values of these surface-induced levels are lower than conduction band of bulk $TiO_2$ by 0.1 $\sim$ 1 eV. From this fact, it is expected that the surface energy levels act as donar levels in n-type semiconductor.

• Journal of the Korean Magnetics Society
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• v.17 no.4
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• pp.152-155
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• 2007

We have studied electronic structures and magnetic properties of $YMnO_3,\;ScManO_3$ with hexagonal structure using Full Potential Linearized Augmented Plane Wave (FLAPW) method based on LSDA method. LSDA calculation results show that multiferroic $YMnO_3$ shows energy gap due to hexagonal symmetry and magnetic interaction. Because of insulating gap and small Y ion, $YMnO_3$ shows magnetic and ferroelectric state. However, $ScMnO_3$ does not show the energy gap because of strong hybridization of Mn-O for LSDA calculation. We confirmed the stability of multiferroic state for $YMnO_3\;and\;ScManO_3$ using total energy calculations. The antiferromagnetic and ferroelectric states have the lowest energy about 100 meV.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2005.07a
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• pp.172-173
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• 2005

The electronic state of ZnO doped with Y 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 descrite variational $X\alpha$ (DV-$X\alpha$) 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 optical properties.

• Korean Journal of Materials Research
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• v.25 no.11
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• pp.642-646
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• 2015

Super alloys, which can be divided into three categories, i.e. Ni-base, Co-base, and Fe-base alloys, are widely used for high temperature applications. Since superalloys contain many alloying elements and precipitates, their chemistry and processing parameters need to be carefully designed. In this study, we designed a new Ni alloy to prevent corrosion due to water vapor and gases at high temperatures. The new alloy was designed using the theoretical value of the resulting energy electronic state calculation($DV-X{\alpha}$ method). The components that were finally used were Cr, Mo, and Ti, with Ni as a base. For these alloys, elements were selected in order to compare their values with that of the average theoretical basis for an Inconel 625 alloy. Finally, two kinds of Ni alloy were designed: Ni-28Cr-4Mo-2Ti and Ni-20Cr-10Mo-1Ti.

• 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.12 no.1
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• pp.44-47
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• 2002

DV(Discrete Variation)-X${\alpha}$ cluster calculation was employed to calculate the electronic states of ${\gamma}'- Fe_4N$ which was one of iron nitride phases synthesized from plasma ion nitriding to improve surface hardness and wear resistance. The result of calculated electron density of states for Fe was similar to the result of band calculation. The cluster used for calculation of electronic states of ${\gamma}'-Fe_4N$ was based on $Fe_{14}N$ cluster which comprises 15 atoms. Finally the electronic states of ${\gamma}'- Fe_4N$ such as net-charge, band order, energy level, electron wave-function, and contour map for electron density were derived by the calculation.

• Journal of Information Display
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• v.4 no.1
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• pp.1-8
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• 2003

Recent progress in both low pretilt and high pretilt defect free C1 surface stabilized ferroelectric liquid crystal (SSFLC) devices is reviewed. First, by numerical calculation to investigate the balance between surface azimuthal anchoring energy and bulk elastic energy within the confined chevron layer geometry of C1 and C2, it is possible to achieve a zigzag free C1 state by low azimuthal anchoring alignment with a low pretilt angle. The critical azimuthal anchoring coefficient for defect free C1 state is calculated. Its relationship with elastic constant, chevron angle as well as surface topography effect are also discussed. Second, using $5^{\circ}$ oblique SiO deposition alignment method a defect free, large memory angle, high contrast ratio and bistable C1 SSFLC display, which has potential for electronic paper applications has also been developed. The electrooptical properties and bistability of this device have been investigated. Various aspects of defect control are also discussed.

• KSII Transactions on Internet and Information Systems (TIIS)
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• v.9 no.4
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• pp.1359-1375
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• 2015

Energy efficiency is critical for Wireless Sensor Networks (WSNs) since sensor nodes usually have very limited energy supply from battery. Sleep scheduling and nodes cooperation are two of the most efficient methods to achieve energy conservation in WSNs. In this paper, we propose an adaptive energy optimization approach for target tracking applications, called Energy-Efficient Node Coordination (EENC), which is based on the grid structure. EENC provides an unambiguous calculation and analysis for optimal the nodes cooperation theoretically. In EENC, the sleep schedule of sensor nodes is locally synchronized and globally unsynchronized. Locally in each grid, the sleep schedule of all nodes is synchronized by the grid head, while globally the sleep schedule of each grid is independent and is determined by the proposed scheme. For dynamic sleep scheduling in tracking state we propose a multi-level coordination algorithm to find an optimal nodes cooperation of the network to maximize the energy conservation while preserving the tracking performance. Experimental results show that EENC can achieve energy saving of at least 38.2% compared to state-of-the-art approaches.

• Korean Journal of Crystallography
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• v.14 no.1
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• pp.16-23
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• 2003

The electronic structure and chemical bonding of β-MnO₂ were theoretically investigated by DV-X/sub α/ (the discrete variation X/sub α/) method. which is a sort of the first principle molecular orbital method using Hatre-Fock-Slater approximation. The calculations on several cluster models having different sizes were carried out for the determination of a model suited for analyzing bulk state. The Mn/sub 15/O/sub 56/ model was selected as a sufficiently suitable model for the calculation of electronic state and chemical bonding by the comparison of the calculated XPS (X-ray photo-electron spectrum) and experimentally measured XPS. By using this model, the electron energy level, the density of state, the bond overlap population, the charge density distribution, and the net ionic transfer between cations and anions were calculated and discussed.

• 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.