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Your search keyword '"Hou, Qinying"' showing total 2 results
Start Over Author "Hou, Qinying" Topic density functional theory
2 results on '"Hou, Qinying"'

1. First principles study of the Be–C co-doped MgB2system

Author

Zhi Xiao-Fen, Su Xiyu, Cheng Wei, Hou Qinying, and Liu Jiaxue

Subjects
Condensed matter physics, Chemistry, Fermi level, Doping, Electronic structure, Electron, Condensed Matter Physics, Optical conductivity, Electronic, Optical and Magnetic Materials, Compensation (engineering), Condensed Matter::Materials Science, symbols.namesake, Condensed Matter::Superconductivity, Materials Chemistry, symbols, Density of states, Condensed Matter::Strongly Correlated Electrons, Density functional theory, Electrical and Electronic Engineering
Abstract

We study the Be–C doped MgB2 system by the first principles method based on density functional theory. The compensation effect between electron type doping and hole type doping is shown in the total density of states on the Fermi level, the real part of optical conductivity, and the number of effective carriers. The compensation mechanisms are discussed. The critical temperatures for different systems are calculated.

Published
2009
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2. First-principles calculation of the electronic band of ZnO doped with C

Author

Si Panpan, Su Xiyu, Hou Qinying, Li Yadong, and Cheng Wei

Subjects
Materials science, Condensed matter physics, Band gap, Doping, Condensed Matter Physics, Acceptor, Semimetal, Electronic, Optical and Magnetic Materials, Crystallography, Materials Chemistry, Density functional theory, Direct and indirect band gaps, Electrical and Electronic Engineering, Quasi Fermi level, Wurtzite crystal structure
Abstract

Using the first-principles approach based upon the density functional theory (DFT), we have studied the electronic structure of wurtzite ZnO systems doped with C at different sites. When Zn is substituted by C, the system turns from a direct band gap semiconductor into an indirect band gap semiconductor, and donor levels are formed. When O is substituted by C, acceptor levels are formed near the top of the valence band, and thus a p-type transformation of the system is achieved. When the two kinds of substitution coexist, the acceptor levels are compensated for all cases, which is unfavorable for the p-type transformation of the system.

Published
2009
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