• Bulletin of the Korean Chemical Society
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• v.33 no.1
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• pp.153-158
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• 2012

The hydrogenation of $AlB_2$-type BaGaGe exhibits a metal to insulator (MI) transition, inducing a puckering distortion of the original hexagonal [GaGe] layers. We investigate the electronic structure changes associated with the hydrogen-induced MI transition, using extended H$\ddot{u}$ckel tight-binding band calculations. The results indicate that hydrogen incorporation in the precursor BaGaGe is characterized by an antibonding interaction of $\pi$ on GaGe with hydrogen 1s and the second-order mixing of the singly occupied antibonding $\pi^*$ orbital into it, through Ga-H bond formation. As a result, the fully occupied bonding $\pi$ band in BaGaGe changes to a weakly dispersive band with Ge pz (lone pair) character in the hydride, which becomes located just below the Fermi level. The Ga-Ge bonds within a layered polyanion are slightly weakened by hydrogen incorporation. A rationale for this is given.

• Journal of Magnetics
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• v.15 no.1
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• pp.1-6
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• 2010

The magnetic properties of amorphous Fe were investigated by examining the electronic structures of structurally disordered Fe systems generated from crystalline bcc and fcc Fe using a Monte-Carlo simulation. As a rst principles band method, the real space spin-polarized tight-binding linearized-mun-tin-orbital recursion method was used in the local spin density approximation. Compared to the crystalline system, the electronic structures of the disordered systems were characterized by a broadened band width, smoothened local density of states, and reduced local magnetic moment. The magnetic structures depend on the short range configurations. The antiferromagnetic structure is the most stable for a bcc-based disordered system, whereas the noncollinear spin spiral structure is more stable for a fcc-based system.

• Proceedings of the Korean Biophysical Society Conference
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• 2002.06b
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• pp.31-31
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• 2002

$\alpha$$_1$-Antitrypsin is a member of the serine protease inhibitor (serpin) family that share a common tertiary structure. The reactive site loop (RSL) of serpins is exposed at one end of the molecule for protease binding. Upon cleavage by a target protease, the RSL is inserted into the major $\beta$-sheet A, which is a necessary process for formation of a tight inhibitory complex.(omitted)

• Journal of the Korean Chemical Society
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• v.57 no.1
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• pp.35-39
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• 2013

The chemical bonding and elastic properties of $Ti_2AC$ (A = Ga, Tl) have been investigated by means of extended H$\ddot{u}$ckel tight-binding band structure calculations. The bulk modulus of $Ti_2AC$ decreases as Ga is replaced with Tl at the A sites. This can be understood by considering the relative strength of Ti-A bonds resulting from the different atomic size of 3A-group elements. The analysis of the projected density of states (PDOS) and the crystal orbital overlap population (COOP) for the respective phases shows that Ti-Ga bonds in $Ti_2GaC$ are stronger than Ti-Tl bonds in $Ti_2TlC$.

• Journal of Korean Vacuum Science & Technology
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• v.2 no.1
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• pp.13-19
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• 1998

We have calculated the electronic structure of impurity atoms in metal host by using the tight binding model in the recursion method. For a self-consistent calculation, we assumed that the effect of impurity introduction was localized only at the impurity site and its neighbours. We calculated the Madelung term by limiting the contribution to Vm of the charge perturbations to the first shell around the impurity with Evjen technique. The calculated local density of states and charge transfer values have been compared with the experimental values for a single impurity in metal host. We fund that d-reso-nance state came from the repulsive interaction between impurity d-state and host band, and the position of d-resonance state depended on the difference of valence electrons between the host and the impurity. the results also showed that the charge transfer value between an impurity and host metal was comparable to the ionicity difference between them.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.368-372
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• 2016

In this paper, the physics-based analytical model of transition metal dichalcogenide (TMD)-based double-gate (DG) tunneling field-effect transistors (TFETs) is proposed. The proposed model is derived by using the two-dimensional (2-D) Landauer formula and the Wentzel-Kramers-Brillouin (WKB) approximation. For improving the accuracy, nonlinear and continuous lateral energy band profile is applied to the model. 2-D density of states (DOS) and two-band effective Hamiltonian for TMD materials are also used in order to consider the 2-D nature of TMD-based TFETs. The model is validated by using the tight-binding non-equilibrium Green's function (NEGF)-based quantum transport simulation in the case of monolayer molybdenum disulfide ($MoS_2$)-based TFETs.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.295-298
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• 2016

Future logic device over the FinFET generation requires a complete electrostatics and transport characteristic for low-power and high-speed operation as extremely scaled devices. Silicon, Germanium and III-V based nanowire-based MOSFET devices and few-layer TMDC (Transition metal dichalcogenide monolayers) based multi-gate devices have been brought attention from device engineers due to those excellent electrostatic and novel device characteristic. In this study, we simulated ultrascaled Si/Ge/InAs gate-all-around nanowire MOSFET and MoS2 TMDC based DG MOSFET and TFET device by tight-binding NEGF method. As a result, we can find promising candidates of the future logic device of each channel material and device structures.

• Bulletin of the Korean Chemical Society
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• v.16 no.10
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• pp.929-933
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• 1995

The electronic band structure and electrical properties of KMo4O6 containing chains of condensed molybdenum octahedra are analyzed by means of the extended Hu&ckel tight-binding method. KMo4O6 has partially filled bands of 1D as well as 3D character. They also exhibit the anisotropic band dispersions with bandwidths much larger along the c* axis than along the directions perpendicular to it. Thus, conduction electrons are essentially delocalized along the c* direction (i.e., the chain of condensed molybdenum octahedra) in the solid. The 1D band of two partially filled d-block bands leads to Fermi surface nesting with the wave vector q=0.3c*. The CDW instability due to this nesting is expected to cause the phase transition associated with the resistivity anomaly at low temperature. The characteristics of metallic behavior in the crystallographic ab plane are explained on the basis of the unnested 2D Fermi surfaces.

• Bulletin of the Korean Chemical Society
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• v.20 no.9
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• pp.1045-1048
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• 1999

Electronic structures calculated based upon the extended Huckel tight-binding method for Ba1-xKxBiO3 with x = 0, 0.04, and 0.4 are reported. It is noticed that the commensurate ordering of Bi 3+ and Bi 5+ is responsible for the insulating and semiconducting behavior in BaBiO3 and Ba0.96K0.04BiO4. The band gaps of 3.2 eV and 1.4 eV for the former and the latter compounds, respectively, are consistent with the experimental results. Doping in Bi 6s-block band up to x = 0.4 causes the collapse of the ordering of Bi 3+ and Bi 5+, thereby resulting in the superconductivity in the Ba0.6K0.4BiO3 compound. Strikingly, the character of oxygen contributes to the conducting mechanism than that of the bismuth. This is quite different from the cuprate superconductors in which the character of copper dominates that of oxygen.

• Bulletin of the Korean Chemical Society
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• v.15 no.12
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• pp.1093-1097
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• 1994

The interaction of oxygen molecule with Ni44(111) model surface to which the molecule approaches is studied by calculating the relevant DOS and COOP with the tight-binding EHT method. It is found that the dissociative adsorption of oxygen takes place as a result of electron transfer from the Ni d${\pi}$ orbital to the antibonding 1${\pi}_g$ orbital of the oxygen molecule. This finding is noteworthy to contrast with the case of Ni(100) surface in which the electron transfer takes place from the Ni d${\delta}$ orbital of the nickel surface.