• 제목/요약/키워드: First principles calculation

검색결과 86건 처리시간 0.039초

분수의 곱셈과 나눗셈에 관한 초등학교 수학과 교과용 도서 분석 (An Analysis of the Multiplication and Division of Fractions in Elementary Mathematics Instructional Materials)

  • 방정숙;이지영
    • 대한수학교육학회지:학교수학
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    • 제11권4호
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    • pp.723-743
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    • 2009
  • 본 논문은 제7차 및 개정 수학과 교육과정에서 제시한 분수의 곱셈과 나눗셈 지도 내용을 바탕으로 관련 내용을 다루는 현행 수학교과서와 익힘책을 상세하게 분석하였다. 우선 전반적인 지도 내용과 관련하여 지도시기의 적절성, 지도계열의 연계성, 차시구성의 적절성을 탐색한 후, 구체적으로 교과서의 내용 전개를 감안하여 각 연산별로 제시된 문장제의 유형과 빈도, 활용된 시각적 모델의 유형과 빈도, 계산방법과 원리의 형식화 과정을 세부적으로 분석하였다. 이를 통해 현재 개발 중인 수학교과용 도서의 기초 자료 및 구체적인 시사점을 제공하고자 한다.

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초등학교 수학과 성취기준에 따른 계산기의 활용 방안 (A Study on the Application of Calculation Method According to the Standard of Elementary School in Elementary School)

  • 안병곤
    • 대한수학교육학회지:학교수학
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    • 제19권4호
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    • pp.713-729
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    • 2017
  • 우리나라의 초등 수학 교육에서 계산기의 활용을 공식적으로 언급한 것은 제 6차 교육과정이 처음이다. 그 이후 교육과정에서는 초기보다 활용 범위가 확대되었으나 실제 교과서에서 활용 상황을 보면 아직은 미흡하고 활용에 대한 안내는 매우 부족한 편이다. 특히 교육과정의 성취기준에 따른 관련 연구는 찾지 못 하였다. 이에 본 연구에서는 6차 교육과정 이후의 교육과정 변화 속에서 발표된 계산기 활용에 대한 연구들의 내용을 조사하여 분석하고, 이를 바탕으로 2015 개정 초등 수학과 교육과정에서 계산기 활용방안으로 제시한 복잡한 계산, 수학적 개념, 수학적 원리 법칙, 문제해결 지도의 4가지에 대하여 적합한 성취기준을 찾아서, 그 성취기준에 알맞은 교과서의 단원과 차시별 학습내용에서 활용 과정을 제시하여 사용에 도움이 되도록 하였다.

Electronic structure and magnetism of catalytic material Pt3Ni surfaces: Density-functional study

  • Sharma, Bharat Kumar;Kwon, Oryong;Odkhuu, Dorj;Hong, Soon Cheol
    • 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.

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Binary Doping of N-B and N-P into Graphene: Structural and Electronic properties

  • Kim, Hyo seok;Kim, Seong Sik
    • EDISON SW 활용 경진대회 논문집
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    • 제2회(2013년)
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    • pp.256-259
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    • 2013
  • We investigate co-doping effects of conjugated P-N B-N with increasing of N concentration in the graphene sheets using a first principles based on the density functional theory. N doping sites of the graphene consider two possible sites (pyridinic and porphyrin-like). Energy calculation shows that additional doping of B atom in the porphyrin-like N doped graphene ($V+B-N_x$) is hard to form. At the low chemical potential of N, one N atom with additional doping in the graphene ($V+P-N_1$, $P/B-N_1$) has low formation energy on the other hand at high chemical potential of N, high concentration of N ($V+P-N_4$, $P/B-N_3$) in the graphene is governing conformation. From the results of electronic band structure calculation, it is found that $V+P-N_4$ and $P/B-N_3$ cases change the Fermi energy therefore type change is occurred. On the other hand, the cases of $V+P-N_1$ and N+B recover the electronic structure of pristine graphene.

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Effects of iron atom, substrate on two-dimensional C2N crystals

  • Noh, Min Jong;Kim, Yong Hoon
    • EDISON SW 활용 경진대회 논문집
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    • 제5회(2016년)
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    • pp.288-291
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    • 2016
  • Recently, there has been a lot of researches related to two-dimensional (2D) materials due to their new properties and applications emerging upon 2D confinement. A new type of graphene like two-dimensional layer material, nitrogenated holey two-dimensional structure C2N-h2D, that is possession of evenly distributed holes and nitrogen atoms with proper bandgap has been synthesized. Previous calculation studies already have shown that the variance of the orbital interaction, band structure of few-layer C2N-h2D suggests that interlayer coupling does play an important role in its electronic properties. In this point, using first-principles density functional theory calculation, we here explore the effect of porous embedded iron atom and iron substrate on encapsulated few layer C2N-h2D. We show the atomic structures and the corresponding electronic structures of Fe@C2N to elucidate the effect of iron. Finally, this study demonstrates that embedded iron C2N has AA-stacking as most favorable stacked structure in contrast to pure C2N. In addition, iron substrate modifies its encapsulated C2N from semi-metallic states to metallic state.

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Pymatgen 패키지를 이용한 구조 생성 및 제일원리계산에의 적용 (Creating Structure with Pymatgen Package and Application to the First-Principles Calculation)

  • 이대형;서동화
    • 한국전기전자재료학회논문지
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    • 제35권6호
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    • pp.556-561
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    • 2022
  • 밀도범함수이론(density functional theory, DFT)이 등장한 이래로, 이를 재료과학에 적용하여 에너지 재료 및 반도체와 같은 전자재료들의 연구개발에 활발하게 활용되고 있다. 하지만 DFT 계산 프로그램을 실행할 때 필요한 입력 파일 생성 시 여러 가지 소재들에 대해 동일한 계산 조건을 맞춰 주고 파라미터들을 알맞게 설정해 줘야 올바른 계산 결과 비교가 가능한데, 이런 부분들에 대해 진입 장벽이 높다는 어려움이 있다. 이에 본 논문에서는 Python Materials Genomics (pymatgen) 파이썬 패키지를 이용해 분자 및 결정구조를 다루고 널리 사용되는 DFT 계산 프로그램인 Vienna Ab initio Simulation Package (VASP) 및 Gaussian 입력 파일 생성에 대해 소개하고자 한다. 이를 통해 해당 프로그램에 대한 전문적인 지식이 많지 않더라도 보다 일관적인 계산 조건에서 결과들을 손쉽게 수행할 수 있게 되기를 기대한다.

국제물품매매계약에서 매도인의 계약위반에 대한 매수인의 손해배상청구권 행사의 문제점 - CISG와 UNIDROIT Principles(2010)을 중심으로- (A Study on the Problems in Exercising Buyer's Right to Claim Damages for the Breach of Contract by the Seller in International Sales Contract - Focusing on CISG and UNIDROIT Principles(2010) -)

  • 오원석;윤영미;임성철
    • 무역상무연구
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    • 제58권
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    • pp.3-33
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    • 2013
  • The purpose of this paper is to examine the problems in exercising buyer's right to claim damages for the breach of contract by the seller in international sales contract and to suggest reasonable counter-measures. The main contents are as follows: First, this author analyzed the principles of the seller's liability for damages in detail and examined the methods for the calculation of damages on the basis of Arts.74~77. As these articles are found to be insufficient in practical application, this author further examined the UNIDROIT Principles(2004) to confirm whether these Principles can fill the gaps of CISG or not, which turned out their gap-filling functions. Second, this author tried to find any expected problems when the buyer resorts to the right to claim damages in case of the seller's breach of contract including the estimation of damages, the burden of proof, causation, the proof of appropriateness for avoidance, the proof of buyer's obligation to mitigate the loss and so on. The reason is that these problems may cause a lot of difficulties in real business. As result, many buyers have given up their reasonable rights to claim damages so far. Finally, from the buyer's perspective, this author would like to suggest a liquidated damage clause(LD Clause) which gives the buyer to received a specified sum in case of seller's non-performance and/or a demand guarantee(or standby L/C) which guarantees buyer to secure unconditional payment independent of the underlying contract. For these purposes, the buyer should try to insert the LD Clause and/or Guarantee Clause in the contract when the buyer and the seller negotiate the sales contract. Also there are a lot of considerations and limitations in using the LD Clause and the Guarantee Clause in their real business, mainly dependent up bargain power between the seller and the buyer, for which this author promise to examine in detail in the future.

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고장계산 및 보호협조 판정 소프트웨어 개발 (A Development of Software about Short-circuit Calculation and Protective-coordination)

  • 박성찬;최장흠;서정민
    • 대한전기학회:학술대회논문집
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    • 대한전기학회 2002년도 하계학술대회 논문집 A
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    • pp.159-162
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    • 2002
  • A software, called touch-one, is developed about the determination of short-circuit values and protective co-ordination in power system. The used solution algorithm reviewed intensively, and the protective co-ordination determination technique presented by using the circuit-breaker's current-limitation characteristic. The protective coordination concerns the behaviour of two devices placed in series in an electrical network, with a short-circuit downstream circuit-breaker. It has two basic principles: First, discrimination which is an increasing requirement of low voltage electrical distribution systems. Second, which is less well known: cascading, which consists of installing a device, whose breaking capacity is less than the three-phase short-circuit current at its terminals and helped by main circuit-breaker. With this software, we can construct a electric-power system which is reliable and economic according to user's purpose.

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Spin-polarized energy-gap opening in asymmetric bilayer graphene nanoribbons

  • 김규봉;지승훈
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2011년도 제40회 동계학술대회 초록집
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    • pp.442-442
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    • 2011
  • Electronic and magnetic properties of bilayer zigzag graphene nanoribbon (bZGNR) are studied using pseudopotential density functional method. The edge atoms in the top and bottom layers of bZGNR make a weak hybridization, which leads to electronic structures different from monolayer ZGNR. For asymmetric bZGNR, where the top and bottom layers have different widths, one edge is pinched by the interlayer bonding and the other sustains antiferromagnetic ordering. A small amount of charge transfer occurs from narrower to wider layer, producing spin-polarized electron and hole pockets. External electric field produces asymmetric energy-gap opening for each spin component, inducing half-metallicity in bZGNR.

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상용로그표의 비례부분에 대한 역사적 고찰 (A History of the Common Logarithmic Table with Proportional Parts)

  • 김태수
    • 한국수학사학회지
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    • 제27권6호
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    • pp.409-419
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    • 2014
  • In school mathematics, the logarithmic function is defined as the inverse function of an exponential function. And the natural logarithm is defined by the integral of the fractional function 1/x. But historically, Napier had already used the concept of logarithm in 1614 before the use of exponential function or integral. The calculation of the logarithm was a hard work. So mathematicians with arithmetic ability made the tables of values of logarithms and people used the tables for the estimation of data. In this paper, we first take a look at the mathematicians and mathematical principles related to the appearance and the developments of the logarithmic tables. And then we deal with the confusions between mathematicians, raised by the estimation data which were known as proportional parts or mean differences in common logarithmic tables.