• Title/Summary/Keyword: First principles calculation

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Research on Teaching Method for the Properties of Arithmetic Based on Analysis of Elementary School Mathematics Textbooks (교과서 분석에 기초한 연산법칙의 지도 방안 탐색)

  • Chang, Hyewon
    • Journal of Elementary Mathematics Education in Korea
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    • v.21 no.1
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    • pp.1-22
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    • 2017
  • The properties of arithmetic are considered as essential to understand the principles of calculation and develop effective strategies for calculation in the elementary school level, thanks to agreement on early algebra. Therefore elementary students' misunderstanding of the properties of arithmetic might cause learning difficulties as well as misconcepts in their following learning processes. This study aims to provide elementary teachers a part of pedagogical content knowledge about the properties of arithmetic and to induce some didactical implications for teaching the properties of arithmetic in the elementary school level. To do this, elementary school mathematics textbooks since the period of the first curriculum were analyzed. These results from analysis show which properties of arithmetic have been taught, when they were taught, and how they were taught. Based on them, some didactical implications were suggested for desirable teaching of the properties of arithmetic.

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A Study on Application Methods of the Transfer of Development Rights - Focused on Residential Areas of Gwangju - (개발권양도제 적용방안에 관한 연구 - 광주광역시 주거지를 중심으로 -)

  • Jeong, Woo-Gon
    • Journal of the Korean housing association
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    • v.23 no.5
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    • pp.61-73
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    • 2012
  • This study applied the value of floor-area-ratio standard calculation method to case areas and analyzed them to overcome the limits of previous studies in calculation methods for area standards and land price (value) standard development rights. The results are presented as follows: First, criteria to select sending areas and receiving areas are needed. Second, calculation methods based on the value of floor-area-ratio standard can be widely used as standardized criteria in various areas. Third, for the connection of sending areas with receiving areas, the connections of 1:1, n:1, 1:n, and n:n are available and the location of possible dealing areas should be considered. Also, the choice of connecting unions that meet the purpose of TDR presented by local governments is available. Fourth, for Gwangju, as receiving areas downtown provide higher profits than previous renewal projects, the application of TDR is available. Application methods to overcome problems are presented as follows: First, criteria to select sending and receiving areas should be prepared and implemented in an order of priority. Second, in calculating development rights, methods based on the value of floor-area-ratio standard should be used. Third, the standards and principles of sending and receiving areas should be designated and possible dealing areas should not be limited.

Magnetism and Magnetocrystalline Anisotropy of Ni/Fe(001) Surface: A First Principles Study (Ni/Fe(001)의 자성과 자기이방성에 대한 제일원리계산)

  • Kwon, Oryong;Hong, Soon Cheol
    • Journal of the Korean Magnetics Society
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    • v.25 no.4
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    • pp.101-105
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    • 2015
  • Recent theoretical calculations predicted that a system composed exclusively of 3d transition metals without 4d/5d transition metals or rare earth metals can have strong perpendicular magnetocrystalline anisotropy (MCA) if Fe and Ni layers are arranged appropriately. They considered only Fe-terminated surfaces, noting that Fe/MgO(001) and CoFeB/MgO(001) show strong perpendicular MCA. In this paper, we investigate magnetism and MCA of Ni/Fe(001) surface where Ni layer is positioned at the surface, by using complementarily the first principles calculational methods of Vienna Ab-initio Simulation Package (VASP) and Full-potential Linearized Augmented Plane Wave (FLAPW) method. Comparing results of magnetism and MCA obtained by VASP with the results by FLAPW method, we find the VASP results do not show big difference from results by FLAPW method. Magnetic moments of Fe and Ni are enhanced due to strong hybridization between Fe and Ni bands. MCA of Ni/Fe(001) is parallel to the surface, which implies the surface termination plays a crucial role in determining MCA of a system.

Magnetostriction of B2-structured FeX (X = Al, Si, Ni, Ga, Ge, and Sn) Alloys: A First-principles Study (B2 구조 FeX(X = Al, Si, Ni, Ga, Ge, Sn) 합금의 자기변형에 대한 제일원리계산)

  • Lee, Sunchul;Odkhuu, Dorj;Kwon, Oryong;Hong, Soon Cheol
    • Journal of the Korean Magnetics Society
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    • v.23 no.4
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    • pp.117-121
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    • 2013
  • In this study we investigated magnetism and magnetostriction of B2-structured FeX (X = Al, Si, Ni, Ga, Ge, and Sn) using a first-principles method, in order to survey the possibility of developing a transition metal based magnetostriction material. The Full-potential Linearized Augmented Plane Wave method was employed for solving the Kohn-Sham equation within the generalized gradient approximation for exchange-correlation interaction between electrons. FeX alloys are stabilized in ferromagnetic states except for the FeSi and FeGe alloys. Magnetostrcition coefficients of FeX (X = Al, Ni, Ga, and Sn) were calculated to be -5, +6, -84, -522ppm, respectively. It is noteworthy that the magnetostriction coefficient (-522ppm) of FeSn is larger than that (+400ppm) of Gafenol.

First-Principles Analysis of Nitrogen Reduction Reactions on Ruthenium Catalyst Surfaces for Electrochemical Ammonia Synthesis (전기화학적 암모니아 합성을 위한 루테늄 촉매 표면에서의 질소 환원반응 메커니즘 해석의 위한 제1원리 모델링)

  • Mihyeon Cho;Sangheon Lee
    • Korean Chemical Engineering Research
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    • v.61 no.4
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    • pp.598-603
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    • 2023
  • Electrochemical ammonia production using catalysts offers a promising alternative to the conventional Haber-Bosch process, allowing for ambient temperature and pressure conditions, environmentally friendly operations, and high-purity ammonia production. In this study, we focus on the nitrogen reduction reactions occurring on the surfaces of ruthenium catalysts, employing first-principles calculations. By modeling reaction pathways for nitrogen reduction on the (0001) and (1000) surfaces of ruthenium, we optimized the reaction structures and predicted favorable pathways for each step. We found that the adsorption configuration of N2 on each surface significantly influenced subsequent reaction activities. On the (0001) surface of ruthenium, the end-on configuration, where nitrogen molecules adsorb perpendicularly to the surface, exhibited the most favorable N2 adsorption energy. Similarly, on the (1000) surface, the end-on configuration showed the most stable adsorption energy values. Subsequently, through optimized hydrogen adsorption in both distal and alternating configurations, we theoretically elucidated the complete reaction pathways required for the final desorption of NH3.

The Magnetic Structure and Magnetic Anisotropy Energy Calculations for Transition Metal Mono-oxide Clusters (전이금속산화물 클러스터의 자기구조 및 자기이방성에너지 계산)

  • Park, Key-Taeck
    • Journal of the Korean Magnetics Society
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    • v.21 no.1
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    • pp.1-4
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    • 2011
  • We have studied magnetic structure and magnetic anisotropy energy of cubic transition metal mono-oxide cluster FeO and MnO using OpenMX method based on density functional method. The calculation results show that the antiferromagnetic spin arrangement has the lowest energy for FeO and MnO due to the superexchange interactions. The magnetic anisotropy is only found for antiferromagnetically ordered FeO cluster, since occupied electron of 3d down-spin level induces the spin-orbit couplings with <111> directed angular momentum.

Charge Transport Properties of Boron/Nitrogen Binary Doped Graphene Nanoribbons: An ab Initio Study

  • Kim, Seong Sik;Kim, Han Seul;Kim, Hyo Seok;Kim, Yong Hoon
    • Proceedings of the Korean Vacuum Society Conference
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    • 2014.02a
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    • pp.180.2-180.2
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    • 2014
  • Opening a bandgap by forming graphene nanoribbons (GNRs) and tailoring their properties via doping is a promising direction to achieve graphene-based advanced electronic devices. Applying a first-principles computational approach combining density functional theory (DFT) and DFT-based non-equilibrium Green's function (NEGF) calculation, we herein study the structural, electronic, and charge transport properties of boron-nitrogen binary edge doped GNRs and show that it can achieve novel doping effects that are absent for the single B or N doping. For the armchair GNRs, we find that the B-N edge co-doping almost perfectly recovers the conductance of pristine GNRs. For the zigzag GNRs, it is found to support spatially and energetically spin-polarized currents in the absence of magnetic electrodes or external gate fields: The spin-up (spin-down) currents along the B-N undoped edge and in the valence (conduction) band edge region. This may lead to a novel scheme of graphene band engineering and benefit the design of graphene-based spintronic devices.

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First-principles Study on the Magnetism of VRu(001) Surface (VRu(001) 표면의 자성에 대한 제일원리 연구)

  • Jang, Y.R.;Song, Ki-Myung;Lee, J.I.
    • Journal of the Korean Magnetics Society
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    • v.17 no.3
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    • pp.109-113
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    • 2007
  • We investigated the magnetic properties of VRu(001) surface by using the all electron full-potenial linearized augmented planewave (FLAPW) energy band method within the GGA. We consider two different configurations, V and Ru surface layers, respectively. The V atoms in surface layer was calculated to have large magnetic moment of $1.71_{{\mu}_B}$ while the Ru surface layer to have nearly nonmagnetic state. The calculated spin-polarized density of states. spin density contour, and charge density were discussed in relation to the magnetic properties of VRu(001) surface.

A Study of Field Application Process of Public Key Algorithm RSA Based on Mathematical Principles and Characteristics through a Diagnostic (수학원리와 특성 진단을 기반으로 한 공개키 RSA 알고리즘의 현장 적용 프로세스)

  • Noh, SiChoon;Song, EunJee;Moon, SongChul
    • Journal of Service Research and Studies
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    • v.5 no.2
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    • pp.71-81
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    • 2015
  • The RSA public key encryption algorithm, a few, key generation, factoring, the Euler function, key setup, a joint expression law, the application process are serial indexes. The foundation of such algorithms are mathematical principles. The first concept from mathematics principle is applied from how to obtain a minority. It is to obtain a product of two very large prime numbers, but readily tracking station the original two prime number, the product are used in a very hard principles. If a very large prime numbers p and q to obtain, then the product is the two $n=p{\times}q$ easy station, a method for tracking the number of p and q from n synthesis and it is substantially impossible. The RSA encryption algorithm, the number of digits in order to implement the inverse calculation is difficult mathematical one-way function and uses the integer factorization problem of a large amount. Factoring the concept of the calculation of the mod is difficult to use in addition to the problem in the reverse direction. But the interests of the encryption algorithm implementation usually are focused on introducing the film the first time you use encryption algorithm but we have to know how to go through some process applied to the field work This study presents a field force applied encryption process scheme based on public key algorithms attribute diagnosis.

First-principles Predictions of Structures and Piezoelectric Properties of PbTiO3 Single Crystal

  • Kim, Min Chan;Lee, Sang Goo;Joh, Cheeyoung;Seo, Hee Seon
    • Transactions on Electrical and Electronic Materials
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    • v.17 no.1
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    • pp.29-32
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    • 2016
  • Using the various exchange-correlation functionals, such as LDA, GGA-PBE, GGA-PBEsol and GGA-AM05 functionals, first principle studies were conducted to determine the structures of paraelectric and ferroelectric PbTiO3. Based on the structures determined by the various functionals, the piezoelectric properties of PbTiO3 are predicted under the density-functional perturbation theory (DFPT). The present prediction with the various GGA functionals are closer to the experimental findings compared to the LDA values. The present DFT calculations using the GGA-PBEsol functional estimate the experimental data more reasonably than the conventional LDA and GGA fucntionals. The GGA-AM05 functional also predicts the experimental data as well as the GGA-PBEsol. The piezoelectric tensor calculated with PBEsol is relatively insensitive to pressure.