• 제목/요약/키워드: A first principles study

검색결과 819건 처리시간 0.031초

Preparation of ultra-clean hydrogen and deuterium terminated Si(111)-($1{\times}1$) surfaces and re-observation of the surface phonon dispersion curves

  • Kato, H.;Taoka, T.;Murugan, P.;Kawazoe, Y.;Yamada, T.;Kasuya, A.;Suto, S.
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2009년도 제38회 동계학술대회 초록집
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    • pp.4-5
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    • 2010
  • The surface phonon is defined as a coherent vibrational excitation of surface atoms propagating along the surface. It is characterized by a phonon dispersion curves, which were extensively studied in 1990's using helium atom scattering and high-resolution electron-energy-loss spectroscopy (HREELS)[1].The understanding is mainly based on the theoretical framework of a classical bond model or cluster calculations. The recent sample preparation and first principles calculations open the naval way to deep insight for surface phonon problems. The surface phonon dispersion on the hydrogen-terminated Si(111)-($1{\times}1$) surface [H:Si(111)] is the typical system and already reported experimentally [2] and theoretically [3], although the understandingis incomplete. The sample contaminated by the oxygen atoms on the surface and the calculations were also classical. In this study, firstly, we have prepared an ultra-clean H:Si(111) surface [4] and measured the surface phonon dispersion curvesusing HREELS. Secondly, we have performed first-principles density functional calculations with the projector augmented wave functionals, as implemented in VASP, using generalized gradient approximations. We used aslab of six silicon layers and both top and bottom surfaces were terminated with hydrogen atoms. Finally, we have compared with the surface phonon dispersion of deuterium-terminatedSi(111)-($1{\times}1$) surface[5] and led to our conclusions. The Si-H stretching and the bending modes are observed at 258.5 and 78.2 meV, respectively. These energies are the same as the previously reported values [2], but the energy-loss peaks at the lower energy regions are dramatically shifted. Through this combination study, we have formulated the procedure of preparing ultra-clean H:Si(111)/D:Si(111), which was confirmed by HREELS vibrational analysis. The Si surface will be utilized for further nano-physics research as well as for the materials for nano-fubrication.

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한국 근현대건축에 나타난 전통성 표현에 관한 연구 (A Study on the Expression of Traditionality in Korean Architecture)

  • 정순영;윤인석
    • 건축역사연구
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    • 제8권3호
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    • pp.53-64
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    • 1999
  • The subjects of the research is the architecture expressed traditionality from the time of the Open Port on, including North Korea region. The scope is divided into three periods; the first is from the Open Port to the Rehabilitation (光復),1945, the second is from then to 1960, and the last is from 1960 to the present. The expression of Koreanity(韓國性) should be concerned with the states at the time. In the beginning of the first period the alienate culture and the new modern facilities, like electricity, telecommunication system, train service, etc., rushes to Korea and the traditional architecture accepted the most of the new-comings; therefore, the original form was transformed. That seems to be the beginning of the discourse on traditionality in Korea architecture. The expression was showed up in four parts: ${\bullet}$ Korea traditional architecture accepting the foreign culture and the modern facilities ${\bullet}$ the compromise between foreign and traditional architectural form ${\bullet}$ the compromise between the Modem and traditional architecture ${\bullet}$ the Imperial Crown Style(帝冠樣式) which is the eclectic architecture with transformed roof. The figurative expression in the present architecture was showed up in roughly two parts: ${\bullet}$ the traditional form directly depicted wholly / partially ${\bullet}$ the abstract traditional form wholly / partially Moreover the results on the research traditional architecture have been collected, the principles have been drawn out. Especially the first beauty is not on form or figure of a building but on the composition of architectures and the harmony of the natural circumstances and architectures. So many contemporary architects make efforts to apply the principles to the composition and formation of current architecture.

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초·중등 인공지능 교육에서 컴퓨팅 사고력 및 수학적 사고력 향상을 위한 제언 (Suggestions for Improving Computational Thinking and Mathematical Thinking for Artificial Intelligence Education in Elementary and Secondary School)

  • 박상우;조정원
    • 한국정보통신학회:학술대회논문집
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    • 한국정보통신학회 2022년도 추계학술대회
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    • pp.185-187
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    • 2022
  • 오늘날 4차 산업혁명 시대에서 교육 패러다임의 급격한 변화로 인공지능(이하 AI) 교육이 점점 더 강조되고 있다. 2022 개정 교육과정은 미래사회에서 필요한 기초소양과 역량을 함양할 수 있는 AI 교육을 제시하고 있다. 본 연구에서는 초·중등학교 AI 교육에서 컴퓨팅 사고력 및 수학적 사고력 향상을 위해 다음과 같이 제언하고자 한다. 첫째, 컴퓨팅 사고력 교육 측면에서 학생들이 AI 개념과 원리를 잘 이해하고 실생활의 문제해결을 위한 능력을 키울 수 있는 교수 원리 연구가 필요하다. 둘째, AI를 이해하기 위한 수학적 사고력 측면의 요소로서 학생들이 수식을 이용한 알고리즘과 컴퓨터가 인간처럼 사고하는 과정에서 이루어지는 학습원리를 습득할 수 있는 교육 프로그램이 요구된다. 향후 연구 과제로 교수자와 학습자의 관계에서 나올 수 있는 역량있는 학습 효과성 분석을 통한 기대치에 관한 연구에 대하여 제시하였다.

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제일원리전산을 이용한 연료전지용 나노 스케일 백금 합금촉매에 대한 열역학적 구조 분석 (A First Principles Study on Nano-scale Pt Alloy Structures for Fuel Cell Catalysts)

  • 노승효;한병찬
    • 한국태양에너지학회:학술대회논문집
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    • 한국태양에너지학회 2012년도 춘계학술발표대회 논문집
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    • pp.217-221
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    • 2012
  • Over the last decade, performances of low temperature fuel cells are substantially improved by developing highly active Pt-M alloy catalysts. The electrochemical stability of those catalysts, however, still does not meet the commercial grade for fuel cells to be long-term power sources of electrical vehicles. To unveil a major mechanism causing such weak durability, we extensively utilize ab-initio computations on nano-scale Pt-Co alloy catalysts and analyze thermodynamically the most stable structure as a function of compositional variation. Our results indicate that there is a certain feature governing the particle distribution of a specific alloy element on the nano-scale catalysts, which aggravates the electrochemical degradation.

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지속가능한 전통마을의 유지와 관리방법론의 개발 - 한국과 일본의 비교 연구 - (A Development of Methodology for Maintenance and Management of the Sustainable Traditional Village in Korea - A Comparative Study of Korea and Japan -)

  • 강동진
    • 한국조경학회지
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    • 제29권5호
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    • pp.1-19
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    • 2001
  • This paper is designed to find and develop new concepts for the sustainable traditional village in Korea. To this end, it is necessary that concern for the traditional village should diversify and expand, and not concentrate solely on the cultural properties and architecture-oriented historic elements. In consideration of this notion, this paper suggests introduction of maintenance and management as a practical concept for the embodiment of the sustainable traditional village. This paper aims to explore the concrete maintenance and management systems of Korean and Japanese cases, to analyze differences and characteristics between the two nation\\\\`s, and through these comparisons, to suggest sustainable maintenance and management methods for the traditional village in Korea. Primary data was collected by field and interview survey on each village in the two nations several times during about a two year period. The major findings of this paper are presented in three categories--maintenance management frame, maintenance management contents, and necessary principles for progressive maintenance management, and are as follows; In the first step, suggests the basic directions, boundaries, and systems for the maintenance and management of sustainable traditional villages. And in the second step, analyzes the relationship among the contents of maintenance and management methods with focus on the village space, village attraction, and village community. Our results suggests diverse maintenance and management contents for the sustainable village maintenance and management. Finally, the basic principles for the application, and use as valuable tools for sustainable village maintenance and management, are strongly recommended.

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배려디자인의 원리를 적용한 패션디자인 연구 (A Study on Fashion Design Applying the Principle of Considerate Design)

  • 이경희;나은미
    • 복식
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    • 제62권2호
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    • pp.78-86
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    • 2012
  • Considerate design enhances the familiarity, consideration and design accessibility of various customers. The aim of this study lies on analyzing the aesthetic characteristics and instrumental characteristics of fashion design and applying the considerate design principles. The fashion photograph collection that applies the considerate design principle, was collected from 2006 S/S to 2011 F/W through the following internet site: www. style. com. First, the considerate design key words used in the preceding studies and literatures were classified semantically into these words: "Supportiveness", "Variability", "Ease", "Protection". The result shows that considerate fashion design has used simple, comfortable and achromatic, squared silhouettes that are not affected by the changing trend, simple color coordination and hard materials to prolong the product and the plain pattern. By analyzing the instrumental characteristics of considerate fashion design according to the principles, designs of "Supportiveness" purposely used many changes and showed reversible ways the most. Designs of "Variability" used design changes in length, volume, detail, and other changing forms. Designs of "Ease" used easy-wear apparel, ties and pleats. Designs of "Protection" partially used coverings and different combinations.

녹지 및 경관계획에 있어서 능선의 효용성에 관한 연구 (A Study on the Usefulness of the Ridge in Open Space and Landscape Planning)

  • 이원영;최형석
    • 한국환경복원기술학회지
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    • 제6권5호
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    • pp.70-78
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    • 2003
  • From the viewpoint of the importance of the division theory based on topography(pyungsu) derived from the uniqueness in topography, not to mention of the function of ridge in ruban areas, the destroy of ridges should be prevented from the development of hill areas. This study intends to propose the basic concepts and principles to protect the ridge axis with green in open space and landscape planning. The main results are summarized as follows : First, eco-bridge across the ridges will be connected for the purpose of ecosystem restoration. Second, the protection and restoration of green ridge axis can be completed by Green Structure Plan which has principles and standards such as. - layout of development axis and establishment of rules on preservation - the practical use of various preservation methods and the standards suitable to the methods - laying down the standards of restoration according to the height from ground level - the application of zoning such as height district and urban design for preservation Finally, the design of implementation tools must be needed for protection and restoration.

First-Principle Study on Structural and Electronic Properties of zigzag Carbon Nanotubes

  • Lee, Yong ju;Park, Jejune
    • EDISON SW 활용 경진대회 논문집
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    • 제3회(2014년)
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    • pp.446-449
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    • 2014
  • Carbon Nanotube (CNT) have been intensively investigated since they have been considered as building blocks of nanoscience and nanotechnology. Theoretical and computational studies on CNTs have revealed their physical and chemical properties and helped researchers build various experimental devices to study them in depth. However, there have been only few systematic studies on detailed changes in electronic structures of CNTs due to geometrical structure modifications. In this regard, it is necessary to perform systematic investigations of the modifications in electronic structures of CNTs, as their geometrical configurations are altered, using the first-principles density functional theory. In other words, it is essential to determine the true equilibrium structure of CNTs. In this work, we considered the different atomic configurations by maintaining their symmetries, but changing all the inequivalent bonding types one by one. Furthermore, as for CNTs, for example, the way the graphene sheet is wrapped is represented by a pair of indices (n,m) and electronic structures of CNTs vary depending on different indices. Our results suggest all the significant couplings between electronic and geometric structures in CNTs.

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First Principles Study of Mixed Inorganic-Organic Perovskites (HC(NH2)2PbI3-CH3NH3PbBr3) for Photovoltaic Applications

  • Noh, Min Jong
    • EDISON SW 활용 경진대회 논문집
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    • 제4회(2015년)
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    • pp.378-381
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    • 2015
  • To produce low cost and efficient photovoltaic cells, inorganic-organic lead halide perovskite materials appear promising for most suitable solar cells owing to their high power conversion efficiency. Most recent research showes that formamidinium lead iodide ($FAPbI_3$) with methylammonium lead bromide ($MAPbBr_3$) improves the power conversion efficiency of the solar cell to more than 18 per cent under a standard illumination because incorporated $MAPbBr_3$ makes $FAPbI_3$-relatively unstable but comparatively narrow band gap-more stable composition. In respect to first principle study, we investigated band gap of $MAPbI_3$, $FAPbI_3$, $MAPbBr_3$, $(FAPbI_3)_{0.89}-(MAPbBr_3)_{0.11}$ and 0.615(eV), 0.466, 1.197, 0.518 respectively through EDISON DFT software. These results emphasize enhancing structure stability is important factor as well as finding narrow band gap.

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기독교교육의 삼위일체적 원리 - 포스트모더니즘에 대한 신정통주의의 대응을 기반으로 (The Trinitarian Principles of Christian Education: Based on the Reaction of Neo-Orthodox Theology against Postmodern Challenges)

  • 최성훈
    • 기독교교육논총
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    • 제61권
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    • pp.131-164
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    • 2020
  • 본 연구는 포스트모던 시대의 기독교교육의 삼위일체적 원리를 칼 바르트, 라인홀드 니버, 폴 틸리히의 신정통주의 신학을 통해 조명하였다. 신정통주의와 포스트모더니즘 양자는 모두 모더니즘의 인식론적 인식에 대항하였다. 포스트모더니즘이 인간의 유한한 관점에 기반함으로써 자신의 주관성에 갇혀서 다원주의와 상대주의를 양산한 데 비하여 신정통주의는 인간중심의 모더니즘에 대항하여 일어났기 때문에 오늘날 기독교교육이 기반으로 삼아야 할 원리에 시사하는 바가 크다. 따라서 본 연구는 그 논점을 칼 바르트, 라인홀드 니버, 폴 틸리히 등 기본적인 신학적 원리를 통해 모더니즘에 대항한 신정통주의 신학자들의 의견을 비판적으로 조명하는 데에 두었다. 첫째, 본 연구는 하나님의 창조와 인간의 타락 사건을 유신론적 상대주의의 관점에서 조명하였고, 둘째, 예수 그리스도의 십자가 대속을 구속, 해방, 회복의 관점에서 조명하여 교육의 실천에 있어서 성육화된 관계 형성으로 연계하였으며, 셋째, 성령의 돌봄과 위로 사역을 통해 인간 이성의 한계를 극복(치유)하고 사랑의 관계를 수립하는 가교로서 조명하였다.