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The multi-impurity system in CdSe nanoplatelets:electronic structure and thermodynamic properties: 《Communications in Theoretical Physics》2024年第3期165-173,共9页D A Baghdasaryan V A Harutynyan E M Kazaryan H A Sarkisyan; funded by the RA Science Committee as part of a‘Leading scientific research support program’within the framework of research project 21AG-1C022。; This paper theoretically studies the impurity states and the effects of impurity concentration and configuration on the optical,electrical,and statistical properties of CdSe nanoplatelets(NPLs).An image charge-based m...; 关键词：nanoplateletes thermodynamic properties impurity states

Electronic structure and optical properties of non-metallic modified graphene:a first-principles study被引量：1: 《Communications in Theoretical Physics》2022年第3期70-76,共7页Jing-tao Huang Yong Liu Zhong-hong Lai Jin Hu Fei Zhou Jing-chuan Zhu; supported by the China Postdoctoral Science Foundation(No.2019M651281)。; In this paper,the electronic structure and stability of the intrinsic,B-,N-,Si-,S-doped graphene are studied based on first-principles calculations of density functional theory.Firstly,the intrinsic,B-,N-,Si-,S-doped ...; 关键词：GRAPHENE Non-metallic Electronic structure Optical properties Density functional theory

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

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo_(5)Si_(3) silicides被引量：1: 《Communications in Theoretical Physics》2021年第4期121-129,共9页Jiaying Chen Xudong Zhang Linmei Yang Feng Wang; supported by grants from the Province Nature Science Foundation of Liaoning Province(Grant No.2019JH/30100019)。; Improving brittle behavior and mechanical properties is still a big challenge for high-temperature structural materials.By means of first-principles calculations,in this paper,we systematically investigate the effect ...; 关键词：vacancy defects oxygen atoms occupation mechanical properties ductile behavior electronic structure

Effect of Zn doping on electronic structure and optical properties zincblende GaN(A DFT+U insight)被引量：1: 《Communications in Theoretical Physics》2021年第3期139-147,共9页Muhammad Junaid Iqbal Khan Zarfishan Kanwal Masood Yousaf Hamid Ullah Javed Ahmad Abid Latif Yong-Han Shin Ata Ur Rahman Khalid; The development of new materials,having exceptional properties in comparison to existing materials is highly required for bringing advancement in electronic and optoelectronic technologies.Keeping this fact,we investi...; 关键词：density functional theory(DFT) OPTOELECTRONICS Ⅲ-Ⅴsemiconductors optical properties electronic properties structural properties

DFT Investigation of Structural,Electronic,Elastic and Optical Properties of SrMO_4(M=Mo and W): 《Communications in Theoretical Physics》2017年第10期536-544,共9页Hamza Gueffaf Brahim Lagoun Abdelnasser Guibadj Said Maabed Ahmed Gueddouh; A planes waves pseudo-potential calculations are performed for the SrMO4 （M=Mo and W） compound in order to investigate the structural, electronic, elastic and optical properties. The calculated lattice constants are...; 关键词：SrMoO4 SrWO4 DFT electronic structure elastic properties opticai properties

Electronic Structure of Helium Atom in a Quantum Dot: 《Communications in Theoretical Physics》2016年第3期347-353,共7页Jayanta K.Saha S.Bhattacharyya T.K.Mukherjee; Financial Support under Grant No.37(3)/14/27/2014-BRNS from the Department of Atomic Energy,BRNS,Government of India;Financial Support under Grant No.PSW-160/14-15(ERO)from University Grants Commission,Government of India; Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method.To be specific,precise energy ...; 关键词：helium atom variational method quantum dot CORRELATION

Mechanical Properties and Electronic Structure of N and Ta Doped TiC: A First-Principles Study被引量：1: 《Communications in Theoretical Physics》2014年第12期895-902,共8页马世卿刘颖叶金文王斌; Supported by Program for New Century Excellent Talents in University(NCET-13-0394);the National Natural Science Foundation of China under Grant No.51104103; The first principles calculations based on density functional theory(DFT) are employed to investigate the mechanical properties and electronic structure of N and Ta doped Ti C. The result shows that the co-doping of n...; 关键词：density functional theory ELASTIC properties electronic structure HARDNESS Ti-Ta-C-N QUATERNARY alloy

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

An Improved Study of Electronic Band Structure and Optical Parameters of X-Phosphides (X=B, Al, Ga, In) by Modified Becke-Johnson Potential: 《Communications in Theoretical Physics》2012年第11期777-784,共8页Masood Yousaf M.A. Saeed R. Ahmed M.M. Alsardia Ahmad Radzi Mat Isa A. Shaari; Supported by (Foreign Academic Visitor Grant) of Universiti Teknologi Malaysia (UTM) Skudai,Johor,Malaysia for the Grant No.JI3000077264D035; We report the electronic band structure and optical parameters of X-Phosphides （X=B, AI, Ga, In） by first-principles technique based on a new approximation known as modified Becke-Johnson （roB J）. This potential i...; 关键词：DFT FP-LAPW ＋ lo mBJ-GGA optical properties electronic structure

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