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FIRST-PRINCIPLES: 作品数：568被引量：675H指数：10; 导出分析报告; 相关领域：理学更多>>; 相关作者：赵宇宏韩培德张莉李平邓胜华更多>>; 相关机构：中国科学技术大学中北大学太原理工大学苏州大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金国家教育部博士点基金更多>>

Magnetic and electronic properties of double perovskite Sr2CrMoO6 for spintronic applications:insights from first-principles and Monte Carlo approaches: 《Communications in Theoretical Physics》2024年第12期166-173,共8页H Kerrai N Zaim M Kerouad A Zaim; In this work,we studied the electronic and magnetic properties of the double perovskite Sr_(2)CrMoO_(6)using ab initio calculations with generalized gradient approximation(GGA)and Monte Carlo(MC)simulations.The compou...; 关键词：DFT Monte Carlo simulation spintronic applications magnetic properties

Alkali-metal(Li, Na, and K)-adsorbed MoSi_(2)N_(4) monolayer: an investigation of its outstanding electronic, optical, and photocatalytic properties被引量：1: 《Communications in Theoretical Physics》2022年第1期96-104,共9页Zhiyuan Sun Jing Xu Nsajigwa Mwankemwa Wenxing Yang Xianwen Wu Zao Yi Shanjun Chen Weibin Zhang; This research was supported by the National Natural Science Foundation of China(Grant No.11774054,12075036);the talents and high-level paper cultivation plan from the School of Optoelectronic Engineering,Yangtze University.; Single-layer MoSi_(2)N_(4),a high-quality two-dimensional material,has recently been fabricated by chemical vapor deposition.Motivated by this latest experimental work,herein,we apply first principles calculations to ...; 关键词：MoSi_(2)N_(4) FIRST-PRINCIPLES alkali metal adsorbed electronic structure optical properties photocatalysis

Structure, Electronic, and Mechanical Properties of Three Fully Hydrogenation h-BN:Theoretical Investigations: 《Communications in Theoretical Physics》2019年第11期1363-1369,共7页Chun-Ying Pu Lin-Xia Lv Da-Wei Zhou Jia-Hui Yu Xin Tang; Supported by the Henan Joint Funds of the National Natural Science Foundation of China under Grant No.U1404608;the National Natural Science Foundation of China under Grant No.51501093;the Key Science Fund of Educational Department of Henan Province of China under Grant No.20B140010; The structural, electronic, elastic, mechanical properties and stress-strain relationship of chair, boat, and stirrup conformers of fully hydrogenated h-BN(fh-BN) are investigated in this work using the Perdew-Burke-E...; 关键词：FIRST-PRINCIPLES CALCULATIONS MECHANICAL properties strain-stress

A Density Functional Theory Study of Codoping Characteristics of Sulfur with Alkaline Earth in Delafossite CuAlO_2: 《Communications in Theoretical Physics》2016年第4期527-530,共4页刘其军秦涵刘正堂; Supported by the National Natural Science Foundation of China under Grant Nos.11347199,51402244,and 11547311;the Specialized Research Fund for Doctoral Program of Higher Education of China under Grant No.20130184120028;the Fundamental Research Fund for the Central Universities;China under Grant Nos.2682014CX084,2682014ZT30,and 2682014ZT31;the fund of the State Key Laboratory of Solidification Processing in NWPU under Grant No.SKLSP201511; The structural,electronic properties and formation energies of sulfur and alkaline earth codoped delafossite CuAlO_2 have been investigated using the first-principles density functional theory calculations.Our results...; 关键词：first-principles codoping p-type conductivity CuAlO_2

Acetone Adsorption on Pristine and Pt-doped Graphene:A First-Principles vdW-DF Study被引量：1: 《Communications in Theoretical Physics》2015年第11期576-582,共7页Masoud Darvish Ganji Hoda Mazaheri Azadeh Khosravi; the support of this work by the Islamic Azad University,Pharmaceutical Science Branch,Tehran,Iran(IAUPS); Using van der Waals corrected density functional theory(vdW-DF) method we have investigated the adsorption of acetone molecule on pristine and Pt-doped graphene.Several active sites for both the interacting systems ha...; 关键词：Pt-doped GRAPHENE ACETONE ab INITIO calculations s

First-Principles GGA+U Study of Intermediate-Band Characters from Zn_(1-x)M_xO(M=3d Transition-Metal) Alloys Suitable for High Efficiency Solar Cell: 《Communications in Theoretical Physics》2015年第6期769-776,共8页吴孔平鲁开林蒋建彗顾书林汤琨叶建东朱顺明张荣郑有炓; Supported by the State Key Program for Basic Research of China under Grant No.2006CB921803;Project of High Technology Research&Development of China(Project No.2007AA03Z404);National Natural Science Foundation of China under Grant Nos.61274058,60990312,and 61025020;Natural Science Foundation of Anhui Province under Grant No.1208085QF116; The electronic structure characters are calculated for the Zn1-∞MxO alloys with some Zn atoms in ZnO substituted by 3d transition-metal atoms （M）, in order to find out which of these alloys could provide an interme...; 关键词：Zn1-∞MxO alloys intermediate band photovoltaic materials electronic structure high efficiencysolar cell

First-principles Study on the Magnetic,Half-metal and Thermoelectric Transport Properties of Inorganic-Organic Hybrid Compounds [C_4N_2H_(12)][Fe_4~Ⅱ(HPO_3)_2(C_2O_4)_3]: 《Communications in Theoretical Physics》2013年第8期233-239,共7页李艳丽张典娜; Supported by the National Natural Science Foundation of China under Grant No.11104231; The electronic structure, magnetic and half-metal properties of inorganic-organic hybrid compound [C4N2H12][FeoI （HP03）2 （（72 04）3] are investigated by using the full-potential linearized augmented plane wave （F...; 关键词：FIRST-PRINCIPLES density-functional theory HALF-METAL thermoelectric property

First-Principles Calculations on Electronic,Chemical Bonding and Optical Properties of Cubic Hf_3N_4: 《Communications in Theoretical Physics》2013年第1期105-109,共5页冯丽萍汪志强刘正堂; Supported by the National Natural Science Foundation of China under Grant No. 50902110;the Natural Science Foundation of Shaanxi Province under Grant No. 2012JM6012;the Research Fund of the State Key Laboratory of Solidification Processing under Grant No. 58TZ-2011;the 111 Project under Grant No. B07040;the Northwestern Polytechnical University Foundation for Fundamental Research under Grant No. JC20110245; Electronic, chemicM bonding and optical properties of cubic Hf3N4 （ c-Hf3N4 ） are calculated using the first- principles based on the density functional theory （DFT）. The optimized lattice parameter is in good agr...; 关键词：FIRST-PRINCIPLES cubic Hf3N4 electronic structure optical properties

Lattice Dynamics Study of Magnesium Chalcogenides: 《Communications in Theoretical Physics》2012年第2期295-300,共6页张旭东李志杰史桂梅; Supported by Education Department Foundation of Liaoning Province of China under Grant Nos. 201064145,2010397;Education Science Foundation of Liaoning of China under Grant No. 201102166; First-principles calculations,which are based on the plane-wave pseudopotential approach to density functional perturbation theory within the local density approximation,have been performed to investigate the structur...; 关键词：FIRST-PRINCIPLES magnesium chalcogenides lattice dynamics thermodynamic properties

First-Principle Studies on Conductive Behaviors of P-Type ZnO Codoped by N and B: 《Communications in Theoretical Physics》2010年第10期723-727,共5页李平邓胜华张学勇张莉刘果红余江应; Supported by the Foundation for the Excellent Youth Scholars of Anhui Education Office under Grant No.2009SQRZ097ZD;the Foundation of Anhui Province Education Bureau under Grant No.KJ2008B262; the Foundation of Anhui University of Architecture under Grant No.20070601; Using a first-principle method, the electronic structures and the impurity formation energy of ZnO, ZnO （N）, ZnO （N＋B）, and ZnO （2N＋B） have been calculated, based on which the feasibility to obtain p-type ZnO ...; 关键词：FIRST-PRINCIPLES ZnO DOPING

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