• Proceedings of the Korean Magnestics Society Conference
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• 2005.06a
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• pp.44-44
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• 2005

• Proceedings of the Korean Magnestics Society Conference
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• 2005.06a
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• pp.46-47
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• 2005

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.129-129
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• 2013

Nanometal alloy catalysts have been found to significantly increase catalytic efficiency, compared to the monometallic counterparts. This enhancement can be attributed to various alloying effects: i) the existence of uniquemixed-metal surface sites [the so called ensemble (geometric) effect]; ii) electronic state changes due to metal-metal interactions [the so called ligand (electronic) effect]; and iii) strain caused by lattice mismatch between the alloy components [the socalled strain effect]. In addition, the presence of low-coordination surface atoms and preferential exposure of specific facets [(111), (100), (110)] in association with the size and shape of nanoparticle catalysts [the so called shape-size-facet effect] can be another important factor for modifying the catalytic activity. However, mechanisms underlying the alloying effect still remain unclear owing to the difficulty of direct characterization. Computational approaches, particularly the prediction using first-principles density functional theory (DFT), can be a powerful and flexible alternative for unraveling the role of alloying effects in catalysis since those can give us quantitative insights into the catalytic systems. In this talk, I will present the underlying principles (such as atomic arrangement, facet, local strain, ligand interaction, and effective atomic coordination number at the surface) that govern catalytic reactions occurring on Pd-based alloys using the first-principles calculations. This work highlights the importance of knowing how to properly tailor the surface reactivity of alloy catalysts for achieving high catalytic performance.

• Journal of Magnetics
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• v.16 no.1
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• pp.1-5
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• 2011

The magnetism and electronic structure of bcc $Al_1Fe_{26}$ was investigated by means of first-principles calculations with and without spin-orbit coupling (SOC). From the calculated total energy, the SOC corrected system is shown to be approximately 5 meV per atom lower than the SOC uncorrected system. The induced spin magnetic moment at the Al site was -0.125 ${\mu}_B$ without SOC and -0.124 ${\mu}_B$ with SOC. The orbital magnetic moments were calculated to be 0.002 ${\mu}_B$ in [$\overline{1}$00] direction for Al. The electronic structures showed the nearest neighbor antiferromagnetic interaction between Fe and Al to be essential for determining the magnetism of the $Al_1Fe_{26}$ system.

• Nano
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• v.13 no.12
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• pp.1850138.1-1850138.6
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• 2018

Two-dimensional (2D) or layered materials have a great potential for applications in energy storage, catalysis, optoelectronics and gas separation. Fabricating novel 2D or quasi-2D layered materials composed of relatively abundant and inexpensive atomic species is an important issue for practical usage in industry. Here, we suggest the layer-structured AlOOH (Boehmite) as a promising candidate for such applications. Boehmite is a well-known layer-structured material and a single-layer can be exfoliated from the bulk boehmite by breaking the interlayer hydrogen bonding. We study atomic and electronic band structures of both bulk and single-layer boehmite, and also obtain the single-layer exfoliation energy using first-principles calculations.

• Korean Chemical Engineering Research
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• v.57 no.3
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• pp.368-371
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• 2019

Using first principles calculations we investigated the thermomechanical stability of spent nuclear fuels (SNF), especially how mechanical properties of $UO_2$, such as, bulk, shear and Young's moduli and Poisson's ratio vary through alpha-decay of U into Th with generation of He gas. Our results indicate that substitution of U by Th through alpha decay ($U_{1-x}Th_xO_2$) does not significantly affect the stability of the grain in a fuel matrix. In addition, we studied the transport properties of He in and boundaries of the $U_{1-x}Th_xO_2$ grain. Helium preferentially resides at the grain boundaries through diffusion. Our study can contribute to substantial reduction of environmentally risk and enhancement of our sustainability by safe control of radioactive materials.

• Bulletin of the Korean Chemical Society
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• v.29 no.2
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• pp.438-444
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• 2008

A self-assembled monolayer of 2,2'-bipyridine (22BPY) molecules on Au(111) underwent a structural phase transition when the polarity of a bias voltage was switched in scanning tunneling microscopy (STM) experiments. The nature of two bright spots representing each 22BPY molecule on Au(111) in the high-resolution STM images was identified by calculating the partial density plots for a monolayer of 22BPY molecules adsorbed on Au(111) using tight-binding electronic structure calculations. The stacking pattern of the chains of 22BPY molecules on Au(111) was explained by examining the intermolecular interactions between the 22BPY molecules based on first principles electronic structure calculations for a 22BPY dimer, (22BPY)2. The structural instability of the 22BPY molecule arrangement caused by a change in the bias voltage switch was investigated by estimating the adsorbate-surface interaction energy using a point-charge approximation for Au(111).

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.4-5
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• 2010

The surface phonon is defined as a coherent vibrational excitation of surface atoms propagating along the surface. It is characterized by a phonon dispersion curves, which were extensively studied in 1990's using helium atom scattering and high-resolution electron-energy-loss spectroscopy (HREELS)[1].The understanding is mainly based on the theoretical framework of a classical bond model or cluster calculations. The recent sample preparation and first principles calculations open the naval way to deep insight for surface phonon problems. The surface phonon dispersion on the hydrogen-terminated Si(111)-($1{\times}1$) surface [H:Si(111)] is the typical system and already reported experimentally [2] and theoretically [3], although the understandingis incomplete. The sample contaminated by the oxygen atoms on the surface and the calculations were also classical. In this study, firstly, we have prepared an ultra-clean H:Si(111) surface [4] and measured the surface phonon dispersion curvesusing HREELS. Secondly, we have performed first-principles density functional calculations with the projector augmented wave functionals, as implemented in VASP, using generalized gradient approximations. We used aslab of six silicon layers and both top and bottom surfaces were terminated with hydrogen atoms. Finally, we have compared with the surface phonon dispersion of deuterium-terminatedSi(111)-($1{\times}1$) surface[5] and led to our conclusions. The Si-H stretching and the bending modes are observed at 258.5 and 78.2 meV, respectively. These energies are the same as the previously reported values [2], but the energy-loss peaks at the lower energy regions are dramatically shifted. Through this combination study, we have formulated the procedure of preparing ultra-clean H:Si(111)/D:Si(111), which was confirmed by HREELS vibrational analysis. The Si surface will be utilized for further nano-physics research as well as for the materials for nano-fubrication.

• JSTS:Journal of Semiconductor Technology and Science
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• v.8 no.2
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• pp.164-169
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• 2008

The effects of the antisite related defects on the electronic structure of silica and the gate leakage current have been investigated using first-principles calculations. Energy levels related to the antisite defects in silicon dioxide have been introduced into the bandgap, which are nearly 2.0 eV from the top of the valence band. Combining with the electronic structures calculated from first-principles simulations, tunneling currents through the silica layer with antisite defects have been calculated. The tunneling current calculations show that the hole tunneling currents assisted by the antisite defects will be dominant at low oxide field whereas the electron direct tunneling current will be dominant at high oxide field. With increased thickness of the defect layer, the threshold point where the hole tunneling current assisted by antisite defects in silica is equal to the electron direct tunneling current extends to higher oxide field.

• Journal of Magnetics
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• v.16 no.2
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• pp.161-163
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• 2011

We report results of first principles calculations for effects of an external electric field (E-field) on the magnetocrystalline anisotropy (MCA) in transition-metal (Fe, Co, and Ni) monolayers and at metal-insulator (Fe/MgO) interfaces by means of full-potential linearized augmented plane wave method. For the monolayers, the MCA in the Fe monolayer (but not in the Co and Ni) is modified by the E-field, and a giant modification is achieved in the $Fe_{0.75}Co_{0.25}$. For the Fe/MgO interfaces, the ideal Fe/MgO interface gives rise to a large out-of plane MCA, and a MCA modification is induced when an E-field is introduced. However, the existence of an interfacial FeO layer between the Fe layer and the MgO substrate may play a key role in demonstrating an Efield-driven MCA switching, i.e., from out-of-plane MCA to in-plane MCA.