• ETRI Journal
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• v.17 no.3
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• pp.17-43
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• 1995

We present a comprehensive derivation of the transport of holes involving an interacting two-valence-band system in terms of a generalized relaxation time approach. We sole a pair of semiclassical Boltzmann equations in a general way first, and then employ the conventional relaxation time concept to simplify the results. For polar optical phonon scattering, we develop a simple method th compensate for the inherent deficiencies in the relaxation time concept and apply it to calculate effective relaxation times separately for each band. Also, formulas for scattering rates and momentum relaxation times for the two-band model are presented for all the major scattering mechanisms for p-type GaAs for simple, practical mobility calculations. Finally, in the newly proposed theoretical frame-work, first-principles calculations for the Hall mobility and Hall factor of p-type GaAs at room temperature are carried out with no adjustable parameters in order to obtain a direct comparison between the theory and recent available experimental results, which would stimulate further analysis toward better understanding of the complex transport properties of the valence band. The calculated Hall mobilities show a general agreement with our experimental data for carbon doped p-GaAs samples in a range of degenerate hole densities. The calculated Hall factors show $r_H$=1.25~1.75 over all hole densities($2{\times}10^{17}{\sim}1{\times}10^{20}cm^{-3}$ considered in the calculations.

• Proceedings of the Korean Magnestics Society Conference
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• 2003.06a
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• pp.196-197
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• 2003

전자의 스핀정보를 이용한 spintronics 기술이 발전하면서 상온 강자성 반도체에 대한 연구가 주목을 각광 받고 있다. 자성반도체에 대한 연구는 diluted magnetic semiconductor(DMS)에 대한 연구로 시작되었다 할 수 있다. 과거 DMS는 II-IV족 또는 III-V족 반도체에 Mn, Cr, Co, Fe 원소들을 도핑 시켜 제작하여 왔으나, 상온 이상에서 강자성 특성을 가지는 DMS을 제작하는 데는 실패하였다. 최근에 Dietl 팀이 mean field 이론을 이용하여 망간이 도핑된 ZnO가 실온이상의 Tc를 가질 수도 있을 것으로 예측하였다.

• Proceedings of the Korean Magnestics Society Conference
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• 2015.11a
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• pp.63-64
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• 2015

• Bulletin of the Society of Naval Architects of Korea
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• v.10 no.1
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• pp.1-14
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• 1973

In the Department of Naval Architecture, Seoul National University, the development of computer programs for the computer-aided ship design sponsored by the Ministry of Science and Technology has been begun. The project is to be accomplished as a four-year plan, and the results of the works of the first year, preliminary design of dry-cargo ships based on an optimization technique and some fundamental calculations accompanied with the basic design of ships such as calculations of displacement, hydrostatic characteristics of hull forms, stability, floodable length, load line and longitudinal section modulus, are given in the Report R-72-9[9] published by the sopnsor for the public interests. In this paper, the philosophy and methodological principles with which the preliminary design program given in Appendix II was developed are summerized.

• Proceedings of the Korean Institute of Surface Engineering Conference
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• 2017.05a
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• pp.169-169
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• 2017

Due to key roles for the electrochemical stability and charge capacity the solid-electrolyte interphase (SEI) has been extensively studied in anodes of a Li-ion battery cell. There is, however, few of investigation for cathodes. Using first-principles based calculations we describe atomic-level process of the SEI layer formation at the interface of a carbonate electrolyte and $LiMn_2O_4$ spinel cathode. Furthermore, using beyond the conventional density functional theory (DFT+U) calculations we examine the work function of the cathode and frontier orbitals of the electrolyte. Based on the results we propose that proton transfer at the interface is an essential mechanism initiating the SEI layer formation in the $LiMn_2O_4$. Our results can guide a design concept for stable and high capacity Li-ion battery cell through screening an optimum electrolyte fine-tuned energy band alignment for a given cathode.

• Journal of the Korean Vacuum Society
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• v.12 no.S1
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• pp.60-62
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• 2003

In this study we report the results of ab initio first-principles calculations to investigate the possibility of metamagnetic behavior in Fe$_3$Al alloy. We used the WIEN2k package of full-potential linearized-augmented- plane-wave method within the local-spin-density approximation to the density-functional theory. The exchange-correlation functional is the generalized-gradient approximation of Perdew-Burke-Ernzerhof. The theoretical lattice constant, which is about 0.5% smaller than the experimental one, is obtained by minimizing the total energy. If the volume decreases about 9 % from the equilibrium, the total magnetic moment decreases abruptly from 4.6 $\mu_{B}$/f.u. to 4.0 $\mu_{B}$/f.u. Since this change is considerably large (∼14%), it is possible to measure by a simple high-pressure experiment at about 180 kbar.

• Proceedings of the Korean Institute of Surface Engineering Conference
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• 2017.05a
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• pp.87.1-87.1
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• 2017

High functional catalyst to efficiently produce clean and earth-abundant renewable fuels plays a key role in securing energy sustainability and environmental protection of our society. Hydrogen has been considered as one of the most promising energy carrier as represented by focused research works on developing catalysts for the hydrogen evolution reaction (HER) from the water hydrolysis over the last several decades. So far, however, the major catalysts are expensive transition metals. Here using first principles density functional theory (DFT) calculations we screen various pyrites for HER by identifying fundamental descriptor governing the catalytic activity. We enable to capture a strong linearity between experimentally measured exchange current density in HER and calculated adsorption energy of hydrogen atom in the pyrites. The correlation implies that there is an underlying design principle tuning the catalytic activity of HER.

• Bulletin of the Korean Chemical Society
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• v.32 no.2
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• pp.467-471
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• 2011

Spin exchange interactions of $(C_2N_2H_{10})[Fe(HPO_3)F_3]$ were examined by performing a spin dimer analysis based on extended Huckel tight binding method and a mapping analysis based on first principles density functional theory. Spin exchange interactions occur through the super-superexchange paths $J_1$ and $J_2$ in $(C_2N_2H_{10})[Fe(HPO_3)F_3]$. In the super-superexchange path $J_2$ magnetic orbital interactions between eg-block levels are much stronger than those from $t_{2g}$-block levels. Both electronic structure calculations show that the spin exchange interaction through the super-superexchange path $J_2$ is much stronger than that of $J_1$.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.645-645
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• 2013

Applying a first-principles computational approach combining density-functional theory and matrix Green's function calculations, we have studied the effects [2+2] cycloaddition olligormerization of fullerene $C_{60}$ chains on their junction charge transport properties. Analyzing first the microscopic mechanism of the switching realized in recent scanning tunneling microscope (STM) experiments, we found that, in agreement with experimental conclusions, the device characteristics are not significantly affected by the changes in electronic structure of $C_{60}$ chains. It is further predicted that the switching characteristics will sensitively depend on the STM tip metal species and the associated energy level bending direction in the $C_{60}-STM$ tip vacuum gap. Considering infinite $C_{60}$ chains, however, we confirm that unbound $C_{60}$ chains with strong orbital hybridizations and band formation should in principle induce a much higher conductance state. We demonstrate that a nanoelectromechanical approach in which the $C_{60}-STM$ tip distance is maintained at short distances can achieve a metal-independent and drastically improved switching performance based on the intrinsically better electronic connectivity in the bound $C_{60}$ chains.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.185.2-185.2
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• 2014

We have studied the atomic and electronic structure of graphene nanoribbons (GNRs) on a hexagonal boron nitride (h-BN) sheet with intercalated atoms using first-principles calculations. The h-BN sheet is an insulator with the band gap about 6 eV and then it may a good candidate as a supporting dielectric substrate for graphene-based nanodevices. Especially, the h-BN sheet has the similar bond structure as graphene with a slightly longer lattice constant. For the computation, we use the Vienna ab initio simulation package (VASP). The generalized gradient approximation (GGA) in the form of the PBE-type parameterization is employed. The ions are described via the projector augmented wave potentials, and the cutoff energy for the plane-wave basis is set to 400 eV. To include weak van der Waals (vdW) interactions, we adopt the Grimme's DFT-D2 vdW correction based on a semi-empirical GGA-type theory. Our calculations reveal that the localized states appear at the zigzag edge of the GNR on the h-BN sheet due to the flat band of the zigzag edge at the Fermi level and the localized states rapidly decay into the bulk. The open-edged graphene with a large corrugation allows some space between graphene and h-BN sheet. Therefore, atoms or molecules can be intercalated between them. We have considered various types of atoms for intercalation. The atoms are initially placed at the edge of the GNR or inserted in between GNR and h-BN sheet to find the effect of intercalated atoms on the atomic and electronic structure of graphene. We find that the impurity atoms at the edge of GNR are more stable than in between GNR and h-BN sheet for all cases considered. The nickel atom has the lowest energy difference of ~0.2 eV, which means that it is relatively easy to intercalate the Ni atom in this structure. Finally, the magnetic properties of intercalated atoms between GNR and h-BN sheet are investigated.