• Journal of the Korean Physical Society
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• v.73 no.10
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• pp.1541-1545
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• 2018

We study lattice thermal conductivity of $Sb_2Te_3$ using molecular dynamics simulations. The interatomic potentials are fitted to reproduce total energy and elastic constants, and phonon properties calculated using the potentials are in reasonable agreement with first-principles calculations and experimental data. Our calculated lattice thermal conductivities of $Sb_2Te_3$ decrease with temperature from 150 K to 500 K. The in-plane lattice thermal conductivity of $Sb_2Te_3$ is higher than cross-plane lattice thermal conductivity of $Sb_2Te_3$, as in the case of $Bi_2Te_3$, which is consistent with the anisotropy of the elastic constants.

• Applied Microscopy
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• v.50
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• pp.19.1-19.9
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• 2020

Deformation twinning, one of the major deformation modes in a crystalline material, has typically been analyzed using generalized planar fault energy (GPFE) curves. Despite the significance of these curves in understanding the twin nucleation and its effect on the mechanical properties of crystals, their experimental validity is lacking. In this comparative study based on the first-principles calculation, molecular dynamics simulation, and quantitative in-situ tensile testing of Al nanowires inside a transmission electron microscopy system, we present both a theoretical and an experimental approach that enable the measurement of a part of the twin formation energy of the perfect Al crystal. The proposed experimental method is also regarded as an indirect but quantitative means for validating the GPFE theory.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.128.1-128.1
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• 2016

Nitrided-metal gates on the high-${\kappa}$ dielectric material are widely studied because of their use for sub-20nm semiconductor devices and the academic interest for the evanescent states at the Si/insulator interface. Issues in these systems with the Si substrate are the electron mobility degradation and the reliability problems caused from N defects that permeates between the Si and the $SiO_2$ buffer layer interface from the nitrided-gate during the gate deposition process. Previous studies proposed the N defect structures with the gap states at the Si band gap region. However, recent experimental data shows the possibility of the most stable structure without any N defect state between the bulk Si valence band maximum (VBM) and conduction band minimum (CBM). In this talk, we present a new type of the N defect structure and the electronic structure of the proposed structure by using the first-principles calculation. We find that the pair structure of N atoms at the $Si/SiO_2$ interface has the lowest energy among the structures considered. In the electronic structure, the N pair changes the eigenvalue of the silicon-induced gap state (SIGS) that is spatially localized at the interface and energetically located just above the bulk VBM. With increase of the number of N defects, the SIGS gradually disappears in the bulk Si gap region, as a result, the system gap is increased by the N defect. We find that the SIGS shift with the N defect mainly originates from the change of the kinetic energy part of the eigenstate by the reduction of the SIGS modulation for the incorporated N defect.

• Journal of the Korean Magnetics Society
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• v.23 no.6
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• pp.179-183
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• 2013

The half-metallicity and magnetism for compounds of the $N_{(2-0.5n)}O_{0.5}nKCa$ (n = 0~4), which was based on the $d^0$ Heusler half-metals of $N_2KCa$ and $O_2KCa$, were investigated by means of first-principles band calculation method. From the calculated total magnetic moments and the density of states, we found that these three compounds have the half-metallicity. The magnetic moments of the N and O atoms in these compounds were considerably increased compared to those of pure $N_2KCa$ and $O_2KCa$. The K atoms have a large negative magnetic moments. The relationship between the value of magnetic moments for each atom and density of states are discussed.

• Journal of the Korean Magnetics Society
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• v.26 no.3
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• pp.71-75
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• 2016

Monolayer $MoS_2$ is energetically most stable when it has a 1H phase, but 1H to 1T phase transition ($1H{\rightarrow}1T$) is easily realized by various ways. Even though magnetic moment is not observed during $1H{\rightarrow}1T$, $0.049{\mu}_B/MoS_2$ is obtained in local 1T phase; 75% 2H and 25% 1T phases are mixed in ($2{\times}2$) supercell. Most magnetic moment is originated from the 1T phase Mo atom in the supercell, while the magnetic moments of other atoms are negligible. As a result, magnetic/non-magnetic boundary is created in the monolayered $MoS_2$. Our result suggests that $MoS_2$ can be applied for spintronics such as a spin transistor.

• Journal of the Korean Magnetics Society
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• v.18 no.3
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• pp.85-88
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• 2008

We calculated the electronic structures of substituted cobalt nitrides, that is $FeCo_3N$ and $NiCo_3Ni$, by using the all electron fullpotential linearized augmented plane-wave (FLAPW) energy band method, and investigated the influence on the magnetic properties of $Co_4N$ due to the substitution of Co atom located at corner sites by iron and nickel atoms. We found that the magnetic moments of CoII atoms located at the face-center positions in these compounds are almost same to that of $Co_4N$. The magnetic moments of Fe and Ni atoms in $FeCo_3N$ and $NiCo_3Ni$ are 3.086 and $0.795\;{\mu}_B$, and they have the localized nature of magnetism.

• Journal of the Korean Magnetics Society
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• v.22 no.4
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• pp.117-120
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• 2012

Compounds such as NaN belong to an interesting class of materials in which a magnetic order may appear despite the lack of d electrons. The magnetic properties of these materials are ascribed to the partially filled p shells. Recently, on the basis of electronic structure calculations from first principles, it has been found that NaN is a ferromagnetic half-metal in rocksalt (RS) and zinc-blende (ZB) structures with half-metallic band gaps in majority electron channels. The former structure has appeared to be more stable. From the first-principles calculation, we found that the half-metallic properties of the bulk RS and ZB NaN are conserved at the RS(001) and ZB(110) surfaces. Due to the interactions between Na s and N p electrons, N atoms become positively polarized. In the RS NaN (001) the calculated values of the magnetic moments of the N atoms is about $0.73{\mu}_B$. The magnetic moment on the N atom in the top most layer of ZB(110) is slightly larger than that of the RS(001) surface, i.e., $0.75{\mu}_B$. The Na atoms in the both structure are hardly polarized.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.7
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• pp.691-696
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• 2004

The electronic state and chemical bonding of $\beta$-MnO$_2$ with transition metal dopants were theoretically investigated by DV-X$_{\alpha}$ (the discrete variational X$_{\alpha}$) method, which is a sort of the first principles molecular orbital method using the Hartree-Fock-Slater approximation. The calculations were performed with a $_Mn_{14}$ MO$_{56}$ )$^{-52}$ (M = transition metals) cluster model. The electron energy level, the density of states (DOS), the overlap population, the charge density distribution, and the net charges, were calculated. The energy level diagram of MnO$_2$ shows the different band structure and electron occupancy between the up spin states and down spin states. The dopant levels decrease between the conduction band and the valence band with the increase of the atomic number of dopants. The covalency of chemical bonding was shown to increase and ionicity decreased in increasing the atomic number of dopants. Calculated results were discussed on the basis of the interaction between transition metal 3d and oxygen 2p orbital. In conclusion it is expected that when the transition metals are added to MnO$_2$ the band gap decreases and the electronic conductivity increases with the increase of the atomic number of dopants. the atomic number of dopants.

• Journal of the Korean Magnetics Society
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• v.16 no.5
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• pp.229-233
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• 2006

We investigated the magnetic properties of Fe nanostripes by using the all electron full-potenial linearized augmented plane-wave (FLAPW) energy band method within the generalized gradient approximation (GGA). The magnetic moments of the Fe atoms in the edge Fe chains of the stripes composed of three, five, and seven chains have saturated values of 2.97 or 2.98 ${\mu}_B$, and the values of the center chains are 2.82 ${\mu}_B$ which is similar to that of 2D square lattice. The charge and spin density contour plots showed that the flat distribution in the edge region of the stripes, and it is due to the spilled out p-electrons from the atoms in the edge line. The calculated density of states for the edge atoms in the stripes with seven Fe chains showed that the narrowed width compared to that of center atoms due to the band narrowing effect at the edge.

• Journal of Korea Trade
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• v.25 no.1
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• pp.89-111
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• 2021

Purpose - The U.S. Trade Preference Expansion Act (TPEA) of 2015 enables the US Department of Commerce (DOC) to inflate dumping margin when the particular market situation (PMS) exists in the exporter's home market. DOC applied PMS provisions to the steel products from Korea. This paper analyzes whether DOC's calculation by using the regression analysis is consistent with WTO rules. Design/methodology - This paper analyzes the PMS application in law and regression analysis that extends the data period from 10 years to 18 years using the same economic model with DOC, and changes the country group according to the quantities of steelmaking capacity. Findings - Results show that DOC's argument conflating the sales-based with cost-based PMS designed to inflate dumping margins might not be consistent with WTO Antidumping Agreement Article 2.2 and 2.2.1.1 in which costs shall normally be calculated on the basis of records kept by the exporter, providing generally accepted accounting principles and reasonably reflection of the costs and PMS that exists in the Korean steel product markets. Even if it will be consistent, DOC's calculated margin by the regression analysis using a 10-year data is a big gap (5 times) compared with an 18-year data projection and different countries' data through the same methodology, which is a huge gap of regression coefficient. It means that dumping margin would be very wide range from 7.8% to 38.54% and unstable to calculate. Inflating dumping margin by DOC using regression analysis would not only be inconsistent with WTO rules, but also projection result is unreliable. Originality/value - Literature papers have mainly analyzed WTO law itself. This paper however, would be the first attempt to analyze the DOC's new way of dumping margin calculation in both manners of law and an empirical methodology perspective at the same time.