• 제목/요약/키워드: Spin density

검색결과 343건 처리시간 0.033초

제1원리 분자궤도계산법에 의한 초기 spin 조건에 따른 $MnO_2$ 반도체의 전자상태 변화 계산 (Calculation on Electronic State of $MnO_2$ Oxide Semiconductor with other initial spin conditions by First Principle Molecular Orbital Method)

  • 이동윤;김봉서;송재성;김현식
    • 한국전기전자재료학회:학술대회논문집
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    • 한국전기전자재료학회 2003년도 추계학술대회 논문집 Vol.16
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    • pp.148-151
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    • 2003
  • The spin density of ${\beta}-MnO_2$ structure was theoretically investigated by $DV-X_{\alpha}$ (the discrete variation $X{\alpha}$) method, which is a sort of the first principle molecular orbital method using Hatre-Fock-Slater approximation. The used cluster model was $[Mn_{14}O_{56}]^{-52}$. The ${\beta}-MnO_2$ is a paramagnetic oxide semiconductor material having the energy band gap of 0.18 eV and an 3 loan-pair electrons in the 3d orbital of an cation. This material exhibits spin-only magnetism and has the magnetic ordering temperature of 94 K. Below this temperature its magnetism appears as antiferromagnetism. The calculations of electronic state showed that if the initial spin condition of input parameters changed, the magnetic state changed from paramagnetic to antiferromagnetic. When d orbital of all Mn atoms in cluster had same initial spin state as only up spin, paramagnetic spin density distribution appeared by the calculation. On the other way, d orbital had alternately changed spin state along special direction the resulted spin distribution showed antiferromagnetism.

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A New Spin Filter for High Density Culture and Ethanol Production by Saccharomyces cerevisiae

  • Moon, Hyun-Soo;Lim, Dong-Joon;Song, Gu-Young;Kang, Hyun-Ah;Kim, Seung-Wook;Kim, Ik-Hwan;Hong, Suk-In
    • Journal of Microbiology and Biotechnology
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    • 제12권3호
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    • pp.406-410
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    • 2002
  • A new spin filter consisting of $50{\mu}m$ (nominal pore size) depth fitters rolled on a stainless steel grid was developed, using Saccharomyces cerevisiae as a model suspension cell to evaluate the spin filter performance. In a 1.8-1 fermentor with a rotation speed of 300 rpm and perfusion rate of 4 ml/min, a cell concentration of 49 g/l and ethanol concentration of 45 g/l from 100 g/l glucose could be obtained in a perfusion culture. The major mechanisms for cell separation used by the large-pore spin filter appeared to be centrifugal force and pivotal movement of the cells in the spin filter.

AB INITIO CALCULATIONS OF STRONGLY CORRELATED ELECTRONS: ANTIFERROMAGNETIC GROUND STATE OF $UO_2$

  • YUN YOUNSUK;KIM HANCHUL;KIM HEEMOON;PARK KWANGHEON
    • Nuclear Engineering and Technology
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    • 제37권3호
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    • pp.293-298
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    • 2005
  • We have performed the density functional theory calculations of $UO_2$ using the spin-polarized generalized gradient approximation (SP-GGA) and the SP-GGA+U approach. The SP-GGA+U approach correctly predicts the insulating electronic structure with antiferromagnetic ordering, but the SP-GGA calculations predict metallic behavior. The cohesive properties obtained from the SP-GGA+U calculations are in good agreement with the available experimental results and previous calculations. The spin-polarized local density of states shows that the antiferromagnetic ordering of $UO_2$ is governed by 5f orbitals of uranium ion. Our calculations demonstrate that the strong correlation of U 5f electrons should be taken into account for a reliable description of $UO_2$ physics.

H-induced Magnetism at Stepped Si (100) Surface

  • Lee, Jun-Ho;Cho, Jun-Hyung
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2012년도 제43회 하계 정기 학술대회 초록집
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    • pp.211-211
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    • 2012
  • Using spin-polarized density-functional theory calculations, we find that the existence of either Peierls instability or antiferromagnetic spin ordering is sensitive to hydrogen passivation near the step. As hydrogens are covered on the terrace, the dangling bond electrons are localized at the step, leading to step-induced states. We investigate the competition between charge and spin orderings in dangling-bond (DB) wires of increasing lengths fabricated on an H-terminated vicinal Si(001) surface. We find antiferromagnetic (AF) ordering to be energetically much more favorable than charge ordering. The energy preference of AF ordering shrinks in an oscillatory way as the wire length increases. This oscillatory behavior can be interpreted in terms of quantum size effects as the DB electrons fill discrete quantum levels.

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Cubane-type Mn4 클러스터의 전자구조 및 자기구조 계산 (Electronic and Magnetic Structure Calculations of Cubane-type Mn4 Cluster)

  • 박기택
    • 한국자기학회지
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    • 제22권4호
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    • pp.121-124
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    • 2012
  • Cubane-type $Mn_4$ 클러스터의 전기구조 및 자기적 성질을 제1원리의 범밀도함수법을 이용하여 계산하였다. 그 결과, 전자구조는 벌크 MnO와 비슷한 Mn 주위의 팔면체 산소 원자에 의해 $t_{2g}$, $e_g$ 에너지 준위로 분리되어 있었다. 총에너지계산에서는 초교환작용으로 인해 반강자성적 상호작용이 가장 낮은 에너지를 가지고 있었고, Mn 원자 사이의 교환 상호작용 크기를 얻었다. Mn 사이의 교환 상호작용은 스핀이 평행인 원자사이보다 반평행인 원자사이에서 더 큰 값을 가지고 있었다.

Dual Echo 영상의 동시 획득을 위한 새로운 Fast Spin Echo 자기 공명 영상법 (A New Fast Spin Echo MR Imaging Technique for the Simultaneous Dual Echo Image Acquisition)

  • 조민형;이수열
    • 대한의용생체공학회:의공학회지
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    • 제19권1호
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    • pp.91-100
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    • 1998
  • 자기 공명 영상에서 최근에 개발된 fast spin echo 영상법은 종래에 사용되었던 spin echo 영상법과 거의 같은 화질과 contrast를 제공하면서도 8-16배 이상 촬영 시간이 단축되어 임상적으로 많이 사용되는 촬영 방법 중의 하나로 자리 잡았다. 그러나 종래의 spin echo영상법과는 달리, 동시에 spin밀도 영상과T 강조 영상을 제공하는 dual echo 영상법은 fast spin echo의 경우, 촬영 시간이 2배로 늘어나기 때문에 그 중요한 장점을 잃어 버리게 되었다. 본 논문에서는 dual echo를 동시에 얻기 위한 현재의 fast spin echo 영상법의 이와 같은 단점을 해결하는 새로운 영상법을 제안한다. 새로운 영상법은 기존의 fast spin echo와 거의 같은 화질을 제공하면서도 dual echo 영상을 얻는데 추가 촬영 시간을 요구하지 않는다. 이를 입증하기 위하여 인체 실험을 수행하였고 그 결과를 기존의 방법으로 얻은 영상과 비교함으로써 그 유용성을 보인다.

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Analysis of Spin state of SrCoO2.5+x by DFT Calculation

  • 류지훈;임진영
    • EDISON SW 활용 경진대회 논문집
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    • 제3회(2014년)
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    • pp.430-433
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    • 2014
  • Perovskite 구조를 가진 코발트 산화물 $SrCoO_3$와 Brownmillerite 구조인 $SrCoO_{2.5}$의 electronic structure를 제1원리 계산을 통해 분석하였다. 이들의 magnetic structure를 계산하여 실험을 통해 알려진 값과 비교하였고, 각 구조에서 코발트 이온이 갖는 spin state를 확인할 수 있었다. 코발트 이온은 $SrCoO_3$에서 intermediate spin state(IS)를, $SrCoO_{2.5}$에서는 high spin state(HS)를 갖는데 이것이 lattice constant의 차이에 의한 것인지, 아니라면 차이의 원인은 무엇인지 density of state를 분석함으로써 알아보았다.

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Experimental Study on Spin Coated Thin Cover Layer for High Numerical Aperture Optical Disc

  • Dohoon Chang;Myongdo Ro;Duseop Yoon;Park, Insik;Dongho Shin;Kim, Jinhwan
    • Macromolecular Research
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    • 제9권6호
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    • pp.313-318
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    • 2001
  • The present study relates to a method of manufacturing 100$\mu\textrm{m}$ thick cover layer for the high density digital versatile disc system (HD-DVD), which uses a high numerical aperture of 0.85 at 405 nm wavelength. Spin coating technique was investigated as means for manufacturing the cover layer within sufficient margins of thickness variation and with good mechanical properties including small radial and tangential tilts. The influence of processing variables such as spinning speed, spinning time, and dispensing position was investigated. The effect of viscosity of UV-curable resin was also investigated.

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