Abstract In the paper, density of states, band structure and electron density difference of Zn1-xCdxO are calculated by first principles, here x varies from 0 to 0.75 at intervals of 0.125, and the band gap obtained from band structure changes from 0.968 eV to 0.043 eV. The lattice strain and p-d repulsion theory are used to investigate variation of the band gap, the results obtained show that the variation is mainly due to the lattice tensile strain. The p-d repulsion in Zn1-xCdxO cannot be neglected. In addition, electron density difference can be used to verify the results.
Received: 20 January 2009
Revised: 22 June 2009
Accepted manuscript online:
Fund: Department of Physics, Bohai University, Jinzhou \ \rm
121013,
China
Cite this article:
Shi Li-Bin(史力斌), Kang Li(康莉), Jin Jian-Wei(金健维), and Chi Feng(迟锋) Lattice strain and p-d repulsion affecting electronic structure of wurtzite Zn1-xCdxO alloys 2009 Chin. Phys. B 18 4418
Surface-induced orbital-selective band reconstruction in kagome superconductor CsV3Sb5 Linwei Huai(淮琳崴), Yang Luo(罗洋), Samuel M. L. Teicher, Brenden R. Ortiz, Kaize Wang(王铠泽),Shuting Peng(彭舒婷), Zhiyuan Wei(魏志远), Jianchang Shen(沈建昌), Bingqian Wang(王冰倩), Yu Miao(缪宇),Xiupeng Sun(孙秀鹏), Zhipeng Ou(欧志鹏), Stephen D. Wilson, and Junfeng He(何俊峰). Chin. Phys. B, 2022, 31(5): 057403.
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