• Title/Summary/Keyword: 밀도함수 이론

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Electronic and magnetic structure calculations of $La_2MnFeO_6$ with double perovskite oxide (이중 페로브스카이트 구조 $La_2MnFeO_6$의 전자구조와 자기구조 계산)

  • 박기택
    • Journal of the Korean Magnetics Society
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    • v.10 no.3
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    • pp.139-142
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    • 2000
  • We present results based on FLAPW local spin density(LSD) calculations of double perovskite structure oxide L $a_2$MnFe $O_{6}$ . The total energy calculations with various spin structures show that this material has a stable ferromagnetic spin configuration. The ionic state of transition metals depend on the spin configuration $_Mn^{4+}$ and F $e^{2+}$ for ferromagnetic structure, M $n^{3+}$ and F $e^{3+}$ for ferrimagnetic structure). It is explained by super exchange interaction between transition metals. The calculated magnetic structure is well matched with recent experimental result.ult.t.

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A Study on Optimum Subband Filter Bank Design Using Vector Quantizer (벡터 양자화기를 사용한 최적의 부대역 필터 뱅크 구현에 관한 연구)

  • Jee, Innho
    • The Journal of the Institute of Internet, Broadcasting and Communication
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    • v.17 no.1
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    • pp.107-113
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    • 2017
  • This paper provides a new approach for modeling of vector quantizer(VQ) followed by analysis and design of subband codecs with imbedded VQ's. We compute the mean squared reconstruction error(MSE) which depend on N the number of entries in each codebook, k the length of each codeword, and on the filter bank(FB) coefficients in subband codecs. We show that the optimum M-band filter bank structure in presence of pdf-optimized vector quantizer can be designed by a suitable choice of equivalent scalar quantizer parameters. Specific design examples have been developed for two different classes of filter banks, paraunitary and the biorthogonal FB and the 2 channel case. These theoretical results are confirmed by Monte Carlo simulation.

Friction Factor of Smooth Turbulent Open Channel Flow (완난류 개수로 흐름의 마찰계수)

  • Yoo, Dong-Hoon;Lee, Tae-Hee
    • Proceedings of the Korea Water Resources Association Conference
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    • 2007.05a
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    • pp.438-443
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    • 2007
  • 개수로 흐름에 대한 연구는 1700년대 중엽 Chezy에 의해 이론적인 기초를 다졌으며, 광범위하고 조직적인 관측연구는 Darcy(1803-1858)에 의해 약 150년 전에 폭 2m, 길이 600m에 이르는 수로에서 실험관측을 수행하고자 시도하였다. Darcy의 동료이자 후계자인 Bazin은 제한된 조건의 현장관측뿐 아니라 다양한 조건의 수로를 제작하여 실험관측을 수행하였으며 그의 실험자료는 Bazin 자신 뿐만 아니라 Manning이나 Ganguillet와 Kutter 등 여러 연구자들의 경험식 개발에도 이용되었다. Nikuradse(1933)의 균일조도 원형관수로 실험결과로부터 관로 흐름은 층류, 천이층류, 완난류, 천이난류, 전난류 등 다섯 종류의 흐름특성을 가지고 있음을 확인하였고 Bazin(1829-1917)과 varwick(1945)의 실험결과로부터 개수로 흐름에서도 관로 흐름과 마찬가지로 층류, 천이층류, 완난류, 천이난류, 전난류 등 다섯가지의 흐름특성이 존재함을 알 수 있다. 본 연구에서는 기존의 지수형 마찰계수 산정식에서 단순히 조고만의 함수였던 ${\alpha}$에 물의 기본적인 성질인 표면장력, 점성력, 밀도와 자연 하천의 경사, 수심, 수면, 폭, 조고의 영향을 고려한 수심에 관한 무차원수 $Y_h$, 수면 폭에 관한 무차원수 $Y_b$, 조고에 관한 무차원수 $Y_k$를 도입하였다. 따라서 개수로 흐름 해석에 있어서 기존의 마찰계수 산정치보다 여러 영향을 반영하여 정확한 값을 산정할 수 있을 것으로 판단된다.

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Centriofuge Model Tests on Excavation Depth-Time-Displacement of Unpropped Diaphragm Walls (Diaphragm Wall에서 굴착깊이-시간-변위에 관한 원심모형실험)

  • Lee, Cheo-Keun;Aan, Kwang-Kuk;Heo, Yol
    • Journal of the Korean Geotechnical Society
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    • v.16 no.5
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    • pp.179-191
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    • 2000
  • 본 연구에서는 화강토 지반상의 자립식 diaphragm wall의 거동을 연구하기 위하여 벽체의 근입깊이비, 지하수위 및 굴착조건(연속 및 단계굴착)을 변화시키면서 원심모형시럼을 수행하였다. 원심모형실험시 지반굴착은 흙과 동일한 밀도로 혼합된 zine chloride 용액이 배수되도록 밸브를 조작하여 실시하였으며, 굴착에 의해 발생되는 지반의 변형괴 벽체의 변위 및 휨모멘트를 시간경과에 따라 측정하였다. 실험결과, 벽체의 근입깊이비가 증가함에 따라 벽체의 휨모멘트는 증가하는 반면, 굴착과정동안 배면측에서의 간극수압 감소속도는 감소하였다. 최종 굴착단계에서 굴착후 시간경과에 따른 침하량은 굴착과정중의 침하?에 비해 5~7% 정도를 나타내었다. 최대표면침하량과 벽체변위를 굴착깊이로 정규화한 결과 최대 침하량은 벽체 변위량의 0.8~1.2배9평균0.91배)사이에 분포하였다. 굴착깊이로 전규화한 벽체변위와 근입깊이와의 관계는 지수함수식으로 제안하였다. 파괴면은 직선적인 형태로 파괴면내의 배면측 지반은 벽체를 향하여 하향의 변위를 일으키면서 벽체의 회전에 의해 파괴되었으며, 퐈괴면의 각도는 66~72.5$^{\circ}$정도로 이론적인 파괴면의 각도보다 크게 평가되었다.

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The Electronic Structure Calculation of Layered Mangan Oxides (층상 구조를 가진 망간산화물의 전자구조 계산)

  • 박기택
    • Journal of the Korean Magnetics Society
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    • v.9 no.3
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    • pp.131-135
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    • 1999
  • The electronic structures and properties of layered perovskite $LaSrMnO_4$ and $SR^2MnO_4$ have been determined using the local-density full potential Imearized augmented plane wave method. The total energy calculations show that the antiterromagnetic state has lower energy than the ferromagnetic state in $LaSrMnO_4$. The jahn-Teller distortion of Mn-O octahedron produces the energy gap and the $3z^2-r^2$ orbital ordering, which stabilizes 2 dimensional antiferromagnetis state.

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Search for Adsorption Coordination of SiH4 or Al(CH3)3 on Si (001) Surface Using Genetic Algorithm and Density Functional theory (유전 알고리즘과 밀도 범함수 이론을 이용한 Si (001) 표면에서의 SiH4 또는 Al(CH3)3 전구체의 흡착 배위 탐색)

  • Kim, Hyun-Kyu;Kim, Jason;Kim, Yeong-Cheol
    • Journal of the Semiconductor & Display Technology
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    • v.20 no.4
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    • pp.16-22
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    • 2021
  • We search for an appropriate initial adsorption coordination of precursor on surface by using genetic algorithm (GA) and density functional theory. SiH4 and Al(CH3)3 as precursor, and OH-terminated Si (001) as surface are used for this study. Selection, crossover, and mutation as hyperparameters of GA are applied to search for the adsorption coordination of the precursors on the surface as a function of generation. Bond distances between precursors and the surface are used to explain the adsorption behavior of the precursors.

Theoretical Investigation for the Molecular Structures and Dimerization Energies for Complexes of H2O-C6H6 Dimer (물(H2O)과 벤젠(C6H6) 이합체의 분자 구조 및 결합 에너지에 관한 이론 연구)

  • Sun, Ju-Yong;Kim, Seung-Joon
    • Journal of the Korean Chemical Society
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    • v.53 no.1
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    • pp.7-16
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    • 2009
  • The global minimum structures of the benzene-water, Bz-$H_2O$ and benzene-water cation complex, [Bz-$H_2O]^+$ have been investigated using ab initio and density functional theory(DFT) with very large basis sets. The highest levels of theory employed in this study are B3LYP/cc-pVQZ for geometry optimization and MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ for binding energy. The harmonic vibrational frequencies and IR intensities are also determined at the various levels of theory to confirm whether the structure of water complex is affected by the presence of benzene. The binding energies of Bz-$H_2O$ (N-1) structure are predicted to be 3.92 kcal/mol ($D_e$) and 3.11 kcal/mol ($D_0$) after the zero-point vibrational energy correction at the MP2/cc-pVQZ//B3LYP/cc-pVQZ level of theory. The binding energies of [Bz-$H_2O]^+$ (C-1) structure are predicted to be 9.06 kcal/mol for $D_e$ and 7.82 kcal/mol for $D_0$ at the same level of theory.

Systematic Design Method of Fuzzy Logic Controllers by Using Fuzzy Control Cell (퍼지제어 셀을 이용한 퍼지논리제어기의 조직적인 설계방법)

  • 남세규;김종식;유완석
    • Transactions of the Korean Society of Mechanical Engineers
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    • v.16 no.7
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    • pp.1234-1243
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    • 1992
  • A systematic procedure to design fuzzy PID controllers is developed in this paper. The concept of local fuzzy control cell is proposed by introducing both an adequate global control rule and membership functions to simplify a fuzzy logic controller. Fuzzy decision is made by using algebraic product and parallel firing arithematic mean, and a defuzzification strategy is adopted for improving the computational efficiency based on nonfuzzy micro-processor. A direct method, transforming the typical output of quasi-linear fuzzy operator to the digital compensator of PID form, is also proposed. Finally, the proposed algorithm is applied to an DC-servo motor. It is found that this algorithm is systematic and robust through computer simulations and implementation of controller using Intel 8097 micro-processor.

Ambient Occlusion Volume Rendering using Multi-Range Statistics (다중 영역 통계량을 이용한 환경-광 가림 볼륨 가시화)

  • Nam, Jinhyun;Kye, Heewon
    • Journal of the Korea Computer Graphics Society
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    • v.21 no.3
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    • pp.27-35
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    • 2015
  • This study presents a volume rendering method using ambient occlusion which is one of global illumination methods. By considering the volume density distribution as normal distribution, ambient occlusion can be calculated at real-time speed regardless of modification of opacity transfer function. We calculate and store the averages and standard deviations of densities in a block centered at each voxel in pre-processing time. In rendering process, we determine the illumination value by estimating the nearby opacity. We generalized theoretical model and generated better quality images improving our previous research. In detail, various shapes of transfer function can be used due to the proposed equation model. Moreover, we introduced a multi-range model to give nearer objects more weight. As the result, more realistic volume rendering image can be generated at real-time speed by mixing local and ambient occlusion shading.

A Study on the Band Characteristics of ZnSe Thin Film with Zinc-blende Structure (Zinc Blende 구조를 가지는 ZnSe 결정의 밴드 특성에 관한 연구)

  • Park, Jeong-Min;Kim, Hwan-Dong;Yoon, Do-Young
    • Journal of the Korean Electrochemical Society
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    • v.14 no.3
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    • pp.145-151
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    • 2011
  • ZnSe, as a II-VI compound semiconductor which has a wide band gap in the visible region is applicable to the various fields such as laser diode, display and solar cell. By using the electrochemical deposition method, ZnSe thin film was synthesized on the ITO glass substrate. The synthesis of ZnSe grains and their structure having zinc blende shape were verified through the analysis of XRD and SEM. UV spectrophotometric method determined the band gap as the value of 2.76 eV. Applying the DFT (Density Functional Theory) in the molecular dynamics, the band structure of ZnSe grains was analyzed. For ZnSe grains with zinc blende structure, the band structure and its density of state were simulated using LDA (Local Density Approximation), PBE (Perdew Burke Ernzerhof), and B3LYP (Becke, 3-parameter, Lee-Yang-Parr) functionals. Among the calculations of energy band gap upon each functional, the simulated one of 2.65 eV based on the B3LYP functional was mostly near by the experimental measurement.