• 한국자기학회지
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• 제19권5호
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• pp.157-160
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• 2009

Ge 원자로 구성된 1차원 체인형태의 나노클러스터에 자성전이금속 Cr 및 Mn 원자를 치환 하였을 때 자성전이금속 원자사이의 자기적 상호작용을 제1원리의 범밀도함수법을 이용하여 계산하였다. 그 결과 Ge 원자와 전이금속 원자는 반강자성적인 상호작용을 하고 있으며, Ge-Ge원자 또한 반강자성 경향을 나타내었다. 이러한 자기 교환상호작용은 Ge 원자 여러 원자 층을 자화시켜 일어나고 있으며, 그 크기도 작지 않았다. 또한 자기 교환상호작용은 Ge 원자 수에 크게 의존하였다.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2012년도 자성 및 자성재료 국제학술대회
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• pp.172-172
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• 2012

A Pt-skin $Pt_3Ni$(111) surface was reported to show high catalytic activity. In this study, we investigated the magnetic properties and electronic structures of the various oriented surfaces of bulk-terminated and Pt-segregated $Pt_3Ni$ by using a first-principles calculation method. The magnetic moments of Pt and Ni are appreciably enhanced at the bulk-terminated surfaces compared to the corresponding bulk values, whereas the magnetic moment of Pt on the Pt-segregated $Pt_3Ni$(111) surface is just slightly enhanced because of the reduced number of Ni neighboring atoms. Spin-decomposed density of states shows that the dz2 orbital plays a dominant role in determining the magnetic moments of Pt atoms in the different orientations. The lowering of the d-band center energy (-2.22 eV to -2.46 eV to -2.51 eV to -2.65 eV) in the sequence of bulk-terminated (100), (110), (111), and Pt-segregated (111) may explain the observed dependence of catalytic activity on surface orientation. Our d-band center calculation suggests that an observed enhanced catalytic activity of a $Pt_3Ni$(111) surface originates from the Pt-segregation.

• 대한금속재료학회지
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• 제46권9호
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• pp.604-608
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• 2008

The layered compounds vanadium disulfide($VS_2$) and vanadium dioxide($VO_2$) intercalated with Li are investigated for using the Discrete Variational $(DV)-X{\alpha}$ molecular orbital method. The chemical bonding properties of the atoms were examined by bond overlap population of electronic states. The plot of density of states supports the covalent bonding properties by showing the overlap between the atoms. There is a strong tendency of covalent bonding between V-S and V-O. The intensity of covalent bonding of $VS_2$ is stronger than $VO_2$. The net charge of $LiVO_2$ is higher than that of $LiVS_2$. This results of the calculation of $VO_2$ and $VS_2$ indicate that $(DV)-X{\alpha}$ method can be widely applied in the new practical materials.

• Journal of Magnetics
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• 제7권4호
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• pp.132-137
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• 2002

The electronic structures and magnetism of the non-oxide perovskite MgCFe$_3$(001) surface were investigated by using the all-electron full-potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). We considered both of the MgFe terminated (MgFe-Term) and the CFe terminated (CFe-Term) surfaces. We found that the minority spin d-bands of Fe(S) of the MgFe-Term are strongly localized and Fermi level (EF) lies just below the sharp peak of the minority spin d-band of Fe(S), while the minority spin d-bands of Fe(S) of the CFe-Term are not localized much and Fermi level (E$_F$) lies in the middle of two peaks of the minority spins. The majority Fe(S) d-band width of MgFe- Term is narrower than that of the CFe-Term. It is found that the magnetic moment of Fe(S) of the MgFe- Term is 2.51 ${\mu}$$_B$, which is much larger than that of 1.97 ${\mu}$$_B$ of the CFe-Term.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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• pp.136-136
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• 2013

High-resolution photoemission spectroscopy (HRPES) measurements were collected and density functional theory (DFT) calculations were conducted to track the coverage dependent variation of the absorption structure of 2-thiophenecarboxaldehyde (C4H3SCHO: TPCA) on the Ge(100) surface at room temperature. In an effort to identify the most probably adsorption structures on the Ge(100) surface, we deposited TPCA molecules at a low coverage and at a high coverage and compared the differences between the electronic features measured using HRPES. The HRPES data provided three possible adsorption structures of TPCA on the Ge(100) surfaces, and DFT calculations were used to determine the plausibility of the structures. HRPES analysis, corroborated by DFT calculations, indicated that an S-dative bonded structure was the most probable adsorption structure at relatively lower coverage levels, the [4+2] cycloaddition structure was the second most probable structure, and the [2+2]-C=O cycloaddition structure was the last probable structure on the Ge(100) surfaces at relatively higher coverage levels.

• 한국진공학회지
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• 제12권S1호
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• pp.52-55
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• 2003

GaAs/AlGaAs quantum-wire (QWR) gain-coupled distributed-feedback (GC-DFB) lasers are fabricated and characterized Constant metalorganic chemical vapor deposition (MOCVD) growth is used to avoid grating overgrowth during the fabrication of DFB structures. Numerical calculation shows large gain anisotropy by optical feedback along the DFB directions near Bragg wavelength. DFB lasing via QWR active gratings is also experimentally achieved.

• 대한전기학회:학술대회논문집
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• 대한전기학회 2005년도 제36회 하계학술대회 논문집 C
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• pp.2315-2317
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• 2005

In this paper, an iterative method to model the electromagnetic heating of electrically large lossy dielectrics is presented. Frequency domain finite element (FEM) solutions of the wave equation are determined for the lossy inhomogeneous dielectric as the material properties are change with temperature and time. The power absorbed from microwave losses is applied to a finite element time domain (FETD) calculation of the heat diffusion equation. Time steps appropriate for updating the piecewise material properties in the wave equation and the time stepping of the heat equation are presented. The effects of preheating and source frequency are investigated.

• 한국정밀공학회지
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• 제15권9호
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• pp.68-74
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• 1998

The ESPI(Electronic Speckle Pattern Interferometry) is a real time, full-field, non-destructive optical measurement technique that allows static and dynamic deformation analysis and surface shape measurements of engineering structures. e .g. turbine blades. vehicle engine components, body panels, etc. This technique is very similar to holographic interferometry, but uses a solid static camera and an image processing board for recording and digital processing of speckle patterns. In this paper it is presented that FEM results for the free vibration of symmetrically laminated composite as [30/-30/90]s. The natural frequencies of laminated composite rectangular plates having the particular boundary condition are experimentally obtained. In order to demonstrate the validity of the experiment, FEM analysis using ANSYS was performed and natural frequencies experimentally obtained is compared with calculation by FEM analysis. The results obtained from both experiment and FEM analysis show a good agreement.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.739-743
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• 2003

New quaternary compounds $ANb_2PS_{10}$ (A = Na, Ag) and $AuNb_4P_2S_{20}$ were synthesized and characterized. The structures of three compounds consist of one-dimensional infinite chains built by [$Nb_2S_{12}$] and [$PS_4$] units. Cation atoms are occupied within the van der Waals gap of sulfur atoms between infinite chains to make -S…$M^+$…S- contacts. There is only one Au atom site and so crystallographically a unit cell contains four equivalent Au atoms in $AuNb_4P_2S_{20}$. This is only the half of the numbers of Na or Ag atoms in $NaNb_2PS_{10}$ or $AgNb_2PS_{10}$. The ratio between $Nb_2PS_{10}$ matrix vs the cation is, therefore, 1 : 1 for Ag and Na, but it is 2 : 1 for Au. Mixed valency in Au or Nb was expected to balance the charge in the latter compound. The electronic structures calculated based on the extended Huckel tight-binding method show that $ANb_2PS_{10}$ (A = Ag, Na) are semiconducting, while $AuNb_4P_2S_{20}$ is metallic, which is not consistent with the experimental results of these three compounds that all exhibit semiconducting property. The result of calculation suggests that $AuNb_4P_2S_{20}$ might be a magnetic insulator. Magnetic measurement experiment exactly proved that the compound is a Slater antiferromagnetic material with the Neels' temperature of 45 K. It is recognized, therefore, that electronic structure analysis is very useful to understand the properties of compounds.

• 한국전자파학회논문지
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• 제29권9호
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• pp.701-706
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• 2018

본 논문에서는 임의의 대형구조의 전자기 특성을 효율적으로 해석하기 위해 대표적인 전자기 수치해석 기법의 하나인 모멘트법 기반 직접풀이법 중 CBFM의 원거리 상호작용 계산의 가속화 알고리즘을 제안하였다. 대형구조의 전자기 특성해석을 위해서는 계산시간의 단축이 필수적이며, CBFM 해석법에서 원거리 블록 간의 상호작용을 다중극전개방법을 사용한 근사화를 통해 복잡도를 크게 감소시킨 수식을 도출하였다. 본 논문에서 제안된 새로운 알고리즘을 도체구와 전투기의 레이다 단면적 계산에 적용하여 기존의 CBFM과 비교하여 정확도 손실 없이 계산시간이 각각 34 %, 74 % 단축되어 대형구조 문제해석에 효율적이라는 것을 확인하였다.