,Lattice stice strain and p-d repulsion affecting electronic structure of wurtzite Zn1-xCdxO alloys

• 作 者: Shi Li-Bin Kang Li Jin Jian-wei Chi Feng
• 机 构: Department of Physics, Bohai University, Jinzhou 121013, China
• 出 处: 中国物理B（英文版）
• 发表日期: 2009年10期
• 关键词: first principles calculation density of states band structure p-d repulsion

In the paper.density of states,band structure and electron density difference of Zn1-xCdxO are calculated by first principles.here z 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.