• Journal of the Korean Vacuum Society
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• v.15 no.4
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• pp.360-366
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• 2006

We have performed density functional theory calculations for the surface structure of O/Pd(100)-p($2{\times}2$), formed by the adsorption of oxygen atoms of 0.25 ML. The oxygen atoms adsorb preferentially at the fourfold hollow site, and the calculated O-Pd bond length is $2,15{\AA}$, The first interlayer spacing ($d_{12}$) of Pd(100) expands by +0.8% due to the oxygen adsorption, which differs from the experimental value of +3.6% reported by a previous LEED study. Assuming that the LEED sample was possibly contaminated by hydrogen atoms, we also examined the effect of hydrogen impurities on the surface structure. Hydrogen atoms adsorbed on O/Pd(100)-p($2{\times}2$) are found to result in large expansions of $d_{12}$ of Pd(100). Our analysis estimates the amount of hydrogen atoms remaining on the LEED sample as -0.3 ML.

• Journal of the Korean Magnetics Society
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• v.26 no.2
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• pp.39-44
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• 2016

Determination of the structural, electronic, and magnetic properties of the magnetically doped bismuth-telluride alloys are drawing lots of interest in the fields of the thermoelectric application as well as the research on magnetic interaction and topological insulator. In this study, we performed the first-principles electronic structure calculations within the density functional theory for the Gd doped bismuth-tellurides in order to study its magnetic properties and magnetic phase stability. All-electron FLAPW (full-potential linearized augmented plane-wave) method is employed and the exchange correlation potentials of electrons are treated within the generalized gradient approximation. In order to describe the localized f-electrons of Gd properly, the Hubbard +U term and the spin-orbit coupling of the valence electrons are included in the second variational way. The results show that while the Gd bulk prefers a ferromagnetic phase, the total energy differences between the ferromagnetic and the antiferromagnetic phases of the Gd doped bismuth-telluride alloys are about ~1meV/Gd, indicating that the stable magnetic phase may be changed sensitively depending on the structural change such as defects or strains.

• Journal of the Korean Magnetics Society
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• v.15 no.1
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• pp.1-6
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• 2005

In this study we investigate the electronic structure and magnetism of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, Ag ) deped ZnO($TM_{0.25}Zn_{0.75}O$), which are expected to have Curie temperature. Full-potential Linearized Augmented Plane Wave(FLAPW) metod is adopted with exchange-correlation potential expressed as general gradient approximation(GGA). The calculated magnetic moments of ($TM_{0.25}Zn_{0.75}O$) are 0.83, 3.03, 4.03, 3.48, 2.47, 1.56, 0.43, 0.75, 0.01 ${\mu}_B$ for TM = Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, Ag, respectively. The nearest neighbor O atom to the transition metal is calculated to have a significant magnetic moment of about 0.1${\mu}_B$, ?? 새 strong hybridization between O-p and TM-d bands. As the results, the systems may have larger magnetic moments in total, compared to the corresponding isolated atoms. The 3d TM doped systems exhibit the half-metallic character except Co, wheres the 4d TM doped systems behave like normal metals and low spin polarization at the Fermi levels.

• Journal of the Korean Vacuum Society
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• v.17 no.5
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• pp.387-393
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• 2008

Using a first-principles total-energy method, we investigate structural and energy changes on Ag/Si(111)$\sqrt{3}{\times}\sqrt{3}$($\sqrt{3}-Ag$ hereafter) as the number of the additional Ag adatoms increases. The Ag coverage varies from 0.02 to 0.14 ML. Most Ag adatoms occupy the ST site, which is the center of small triangles of the substrate Ag layer that is composed of small and large triangles. One of the interesting adsorption features is that the adatoms immerse below the substrate layer. The total energy calculations show that the clusters become the most stable when the number of Ag atoms is three. This three-Ag cluster becomes the building block of the $\sqrt{21}{\times}\sqrt{21}$ phase that shows a large surface conductivity. The simulated STM images show that the adatoms look dark in filled-state images while bright in empty-state images. This suggests that the adatoms donate their charge to the substrate. The simulated STM images agree well with the experimental images.

• Journal of the Korean Magnetics Society
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• v.26 no.1
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• pp.1-6
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• 2016

Pd has the highest magnetic susceptibility among single element metals and often shows ferromagnetism under some special environments. In this paper, we report magnetism of 5- and 9-monolayers (ML) calculated by using full-potential linearized augmented plane wave method. Exchange-correlation interaction is taken into account in local density approximation (LDA) and generalized gradient approximation (GGA) and calculational results in LDA and GGA are compared with each other. It is found that calculations by LDA are more reliable compared to those by GGA because LDA prediction of paramagnetism of bulk Pd is consistent with experiments, whereas GGA predicts wrongly ferromagnetim of bulk Pd. Calculational results in LDA on a 5-ML Pd(111) thin film shows a ferromagnetic ground state unlike a paramagnetic ground state of bulk Pd. The center Pd layer of the 5-ML Pd(111) thin film has the largest magnetic moment ($0.273{\mu}_B$) among the layers and |m| = 1 orbital states play a dominant role in stabilizing the ferromagnetism of the 5-ML Pd(111) thin film. A 9-ML Pd(111) thin film in a ferromagnetic state has almost the same total energy as in a paramagnetic state. Since the magnetization of the 9-ML Pd(111) thin film is stable, the ferromagnetic state may be meta-stable.

• Journal of the Korean Magnetics Society
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• v.19 no.5
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• pp.171-175
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• 2009

The magnetism of the Fe monolayer on Ir(001) substrate [Fe/Ir(001)] was investigated by the first-principles energy band method. For comparison, the Fe and Ir ordered-alloyed monolayer on Ir(001) [Fe$_{0.5}$Ir$_{0.5}$/Ir(001)] was also considered. The calculated magnetic moments for Fe atoms in Fe/Ir(001) system and Fe$_{0.5}$Ir$_{0.5}$/Ir(001) system are 2.95 and 2.83 bohr magnetons, respectively. The detailed aspects of the magnetism and electronic structures for these systems are discussed with the calculated denisty of states and spin densities. The optimized atomic sites for the overlayer Fe and Ir atoms were determined by the total energy and atomic force calculations. The Fe atoms in Fe/Ir(001) move closer to the substrate Ir layer than the Fe atoms in Fe$_{0.5}$Ir$_{0.5}$/Ir(001) do to the Ir substrate.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.170.1-170.1
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• 2016

$Bi_2Te_3$ has long been studied for its excellent thermoelectric characteristics. Recently, this material has been known as a topological insulator (TI). The surface states within the bulk band gap of a TI, which are protected by the time reversal symmetry, contribute to the conduction at the surface, while the bulk is in insulating state. In contrast to the bulk defects tuning the chemical potential to the Dirac energy, the native defects near the surface are expected not to change the shape of the Fermi surface and the related spin structure. Using scanning tunneling microscopy (STM), we have systematically characterized surface or near surface defects in p- and n- doped $Bi_2Te_3$, and identified their structure by first principles calculations. In addition, bias-polarity dependences of STM images revealed the electron donor/acceptor nature of each defect. A detailed theoretical study of the surface states near the Dirac energy reveals the robustness of the Dirac point, which verifies the effectiveness of the disturbance on the backscattering from various kinds of defects.

• Journal of Elementary Mathematics Education in Korea
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• v.18 no.2
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• pp.237-255
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• 2014

The purpose of this study is to investigate elementary school students' understanding the concept and operations of decimal fraction. The survey research was performed for this study. This survey was done by selecting 156 students. Questionnaire were made in five areas with reference to the 2007 revised mathematics curriculum. Five areas were the concept of decimal fraction, the addition, the subtraction, the multiplication and the division of decimal fraction. The results of such analysis are as follow: The analyzed result of understanding about concepts and operation of decimal fraction showed a high rate of correct answer, more than 85%. Students thought that multiplication and division of decimal fraction is more difficult than addition, subtraction, concept of decimal fraction. As the learning about concepts and operation of decimal fraction progress, the learning gap is bigger. Effort to reduce the learning deficits are needed in the lower grades. Mathematics is the study of the hierarchical. Learning deficits in low-level interfere with the learning in next-level. Therefore systematic supplementary guidance for a natural number and decimal fraction in low-level is needed. And understanding concepts and principles of calculations should be taught first.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.63-63
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• 2010

Using both experimental and theoretical approaches, we have investigated the adsorption properties of an organic molecule (HATCN), which is used in OLEDs as an efficient hole injection layer, on metal and inert surfaces. We have also studied the structural and electronic properties of such interfaces and the dependences on deposition thickness. We have observed different trends in work function changes with different surfaces. Our photoelectron spectroscopic measurements have revealed an abnormal phenomenon in HATCN on a metal (Cu) surface: the work function decreases at lower coverage (~monolayer) of HATCN on a metal (Cu) surface, but it increases back and becomes higher than that of a bare Cu surface at higher coverage. It has, on the contrary, been observed that the work function of graphene surface just increases as the HATCN coverage increases. Our first-principles density functional calculations has not only verified our experimental observations, but also disclosed the underlying mechanism of such abnormal and different work function behaviors. We have found that the change in work function results from mutual polarization induced by the geometrical deformation and the bond dipole formed at the interface due to the charge redistribution. At low coverage of HAT-CN on Cu substrate, the former reduces the work function significantly by pulling down the vacuum level, while the latter tends to push up the vacuum level resulting in the work function increase.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.135-136
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• 2012

Carbon atoms near the surface of W(110) induce reconstructions such as $R(15{\times}12)$ -C/W(110) which consists of two characteristic parts, one square shaped and bright protrusion and two smaller ones. In the atomic resolution STM image, the bigger protrusion shows the periodicities of clean W(110), indicating that it is almost carbon poor region. The smaller protrusion contains hexagonal carbide surface layer of ${\alpha}$-W2C on W(110). Employing this carburized W(110) as templates, we grow Co and Fe clusters of less than ten atoms. Due to the selectivity of bonding sites, growth of larger cluster is highly unfavorable for Co and the size of clusters is very uniform. Since Co atoms prefer to sit on the bigger protrusion rather than smaller one, Co cluster can be arranged one-dimensionally in $R(15{\times}12)$-C/W(110) with quite uniform size distribution. However, Fe clusters sit on both sites without favored site, but still with uniform size distribution. On the other hand, Fe clusters can be grown with quasi one-dimensional order in $R(15{\times}3)$-C/W(110), which consists of only smaller protrusions. We investigate the magnetic properties of the ordered nano-sized clusters. Experiments using XMCD reveals little magnetic moment of Co cluster on $R(15{\times}12)$-C/W(110). This observation is consistent with the predictions of our first principles calculations that small Co clusters can be nonmagnetic or antiferromagnetic with low mean magnetic moment per atom.