• Title/Summary/Keyword: Supercell

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First-principles Calculations on Magnetism of 1H/1T Boundary in Monolayer MoS2 (제일원리계산에 의한 단층 MoS2의 1H/1T 경계 자성)

  • Jekal, Soyoung;Hong, Soon Cheol
    • 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.

Gate Cost Reduction Policy for Direct Irreversible-to-Reversible Mapping Method without Reversible Embedding (가역 임베딩 없는 직접적 비가역-가역회로 매핑 방법의 게이트비용 절감 방안)

  • Park, Dong-Young;Jeong, Yeon-Man
    • The Journal of the Korea institute of electronic communication sciences
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    • v.9 no.11
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    • pp.1233-1240
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    • 2014
  • For the last three decades after the advent of the Toffoli gate in 1980, while many reversible circuit syntheses have been presented reversible embedding methods onto suitable reversible functions, only a few proposed direct irreversible-to-reversible mapping methods without reversible embedding. In this paper we present two effective policies to reduce the gate cost and complexity for the existing direct reversible mapping methods without reversible embedding. In order to develop new cost reduction policies we consider the cost influence of Toffoli module according to NOT gate arrangement in classical circuits. From this we deduced an inverse proportional property between inverting input numbers of classical AND/OR gates and reversible Toffoli module cost based on a fact - the inverting inputs of classical AND(OR) gates increase(decrease) the Toffoli module cost. We confirm the applications of the inverting input rearrangement and maximum fan-out policies preceding direct reversible mapping will be effective method to improve the reversible Toffoli module cost and complexity with the parallel using of the fan-out and supercell ones.

Electronic Structure and Magnetic Moments of Copper-atom in/on GaN Semiconductor

  • Kang, Byung-Sub;Lee, Haeng-Ki
    • Journal of Magnetics
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    • v.15 no.2
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    • pp.51-55
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    • 2010
  • The electronic and magnetic properties of Cu-doped GaN with a Cu concentration of 6.25% and 12.5% are examined theoretically using the full-potential linear muffin-tin orbital method. The magnetic moment of Cu atoms decreases with increasing Cu concentration. The spin-polarization of Cu atoms is reduced due to the Cu d-d interaction depending on the distance between the nearest neighbouring Cu atoms. Cu atoms exhibits a clustering tendency in GaN. For Cu-adsorbed GaN thin films with a surface coverage of 0.25, the ferromagnetic state is found to be the energetically favourable state with an induced magnetic moment of $0.54\;{\mu}_B$ per supercell.

A forensic study of the Lubbock-Reese downdraft of 2002

  • Holmes, J.D.;Hangan, H.M.;Schroeder, J.L.;Letchford, C.W.;Orwig, K.D.
    • Wind and Structures
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    • v.11 no.2
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    • pp.137-152
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    • 2008
  • This paper discusses engineering aspects of the rear-flank downdraft that was recorded near Lubbock, Texas on 4 June 2002, and produced a gust wind speed nearly equal to the design value (50-year return period) for the region. The general characteristics of the storm, and the decomposition of the time histories into deterministic 'running mean' and random turbulence components are discussed. The fluctuating wind speeds generated by the event can be represented as a dominant low-frequency 'running mean' with superimposed random turbulence of higher frequencies. Spectral and correlation characteristics of the residual turbulence are found to be similar to those of high-frequency turbulence in boundary-layer winds. However, the low-frequency components in the running-mean wind speeds are spatially homogeneous, in contrast to the low-frequency turbulence found in synoptic boundary-layer winds. With respect to transmission line design, this results in significantly higher 'span reduction factors'.

Epitaxial Growth of $NdF_3:Er^{3+}/CaF_2(111)$ by MBE

  • Ko, J.M.;Fukuda, T.
    • Proceedings of the Korea Association of Crystal Growth Conference
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    • 1998.06a
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    • pp.71-74
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    • 1998
  • $Er^{3+}$ doped $NdF_{3}$ single crystalline thin films with smooth, microcrack-free, and high-crystalline quality were grown on $CaF_{2}(111)$ substrate at $500^{\circ}C$by molecular beem epitaxy(MBE). The relation-ship between subcell and supercell showing the reconstructed $3^{1/2} \times 3^{1/2}$ structure was studied by reflection high-energy electron diffraction(RHEED) investigation. The film surface and the growth mode were examined in studied by RHEED patterns and atomic force microscope(AFM) images ex situ. The crystallinity of film and the lattice mismatch between $NdF_{3}Er}^{3+}(0002)$ film and $CaF_{2}(111)$ substrate depending in the $Er^{3+}$ concentration were investigated by X-ray rocking curve analysis.

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Alkali Metal Adsorption on GaSe Single Tetralayer

  • Kim, Min-Jeong;Lee, Su-Jin;Hyeon, Jeong-Min
    • Proceeding of EDISON Challenge
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    • 2015.03a
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    • pp.300-303
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    • 2015
  • GaSe Single tetralayer의 $4{\times}4$ supercell을 사용하여 alkali metal (Li, Na)의 안정한 흡착 위치를 계산하였다. 가능한 흡착 위치로써 hollow, on top of Se, on top of Ga, Ga-Se bridge, Se-Se bridge를 조사하였다. 위치에 따른 흡착 에너지를 DFT 계산을 통해 얻었고, 계산 값을 통해 가장 안정한 위치를 선정하였다. 그 결과 하나의 원자가 흡착 될 때의 가장 안정한 위치는 hollow 위치이고, bridge 위치는 불안정하다는 것을 알 수 있었다. 또한 가장 안정한 hollow 위치에 두 개의 원자를 거리를 변화시키며 흡착 시켜 계산한 결과, 가장 가깝게 흡착 되었을 때 가장 안정했고 이때 tetralayer의 구조 변형이 두드러짐을 알 수 있었다.

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Computer Simulations of HRTEM Images in GaAs/AlAs/InGaAs Epilayers (GaAs/AlAs/InGaAs 에피층의 고분해능 TEM 이미지 전산모사)

  • Lee, Hwack-Joo;Ryu, Hyun;Lee, J.D.;Nahm, Sahn
    • Applied Microscopy
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    • v.26 no.4
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    • pp.479-487
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    • 1996
  • Thin epilayer structures of GaAs/AlAs/InGaAs, grown by Molecular Beam Epitaxy, were investigated by high resolution transmission electron microscopy, Image in the [110] zone axis was taken and compared with the calculated images. The supercell structure which contains GaAs, AlAs and InGaAs layers was designed and was employed in the image calculation with MacTempas computer program. Good agreement was shown between experimental image and a set of calculated images with varying defocus and sample thickness.

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Effect on N Defect in Cu-doped III-nitride Semiconductors

  • Kang, Byung-Sub;Lee, Jae-Kwang;Lim, Yong-Sik;Song, Kie-Moon;Chae, Kwang-Pyo
    • Journal of Magnetics
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    • v.16 no.4
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    • pp.332-336
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    • 2011
  • We studied the effect on the electronic and magnetic properties of the N defect in clean and Cu-doped wurtzite III-nitrides by using the first-principles calculations. When it is doped two Cu atoms in the nearest neighboring sites, the system of AlN, GaN, or InN with the N vacancy is energetically more favorable than that without the N vacancy site. When the Cu concentration increases, the total magnetic moment of a supercell becomes small. The ferromagnetism of Cu atom is very low due to the weak 3d-3d coupling. It is noticeable that the spin-exchange interaction between the Cu-3d and N defect states is important.

First-principles Study on Magnetism of Cu in GaN

  • Kang, Byung-Sub;Heo, Chul-Min;Lyu, Kwang-Kwyun;Yu, Seong-Cho
    • Journal of Magnetics
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    • v.14 no.3
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    • pp.114-116
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    • 2009
  • The electronic properties of Cu or Pd-doped GaN at several concentrations are examined using the full-potential linear muffin-tin orbital method. For ($Cu_{0.055}Ga_{0.945}$)N, the model reveals a magnetic moment of $1.47{\mu}B$ per supercell. The range of concentrations that are spin-polarized should be restricted within narrow limits. A paramagnetic to ferromagnetic phase transition is found to occur at a Cu concentration of 5.55%.

Structural and Electronic Properties of Vacancy Defects in GaS Single Tetralayer

  • Sim, Ye-Ji;Lee, Su-Jin
    • Proceeding of EDISON Challenge
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    • 2016.03a
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    • pp.308-312
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    • 2016
  • 2차원 화합물 반도체인 GaS single tetralayer에 존재하는 vacancy defect의 원자구조 및 전자구조 특성을 제일원리계산을 이용하여 연구하였다. 고립된 Ga과 S vacancy를 모델링하기 위해, GaS $4{\times}4$ supercell을 이용하였고 각 vacancy에 대해 symmetry-preserving 구조와 broken symmetry 구조들의 에너지를 계산하여 가장 안정한 결함 원자 구조를 결정하였다. Ga-rich, S-rich condition에서의 formation energy 계산을 통해 vacancy 구조의 생성 가능성을 예측하였다. 안정한 vacancy 구조들에 대해 projected density of states (PDOS)를 clean GaS의 PDOS와 비교 분석함으로써 vacancy에 의한 defect states들을 찾고, 결과적으로 나타나는 전자구조 특성의 변화를 규명하였다.

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