A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES

作者：Shi Li Bin^*; Cheng Shuang; Li Rong Bing; Kang Li; Jin Jian Wei; Li Ming Biao; Xu Cui Yan

来源：Modern Physics Letters B, 2009, 23(19): 2339-2352.

DOI：10.1142/S0217984909020540

• First principles
• density of states
• band structure
• p-d repulsion

Density of states and band structure of wurtzite ZnO are calculated by the CASTEP program based on density functional theory and plane-wave pseudopotential method. The calculations are carried out in axial and unaxial strains, respectively. The results of density of states in different strains show that the bottom of the conduction band is always dominated by Zn 4s, and the top of valence band is always dominated by O 2p. The variation of the band gap calculated from band structure is also discussed. In addition, p-d repulsion is used in investigating the variation of the top of the valence band in different strains and the results can be verified by electron density difference.

• 出版日期2009-7-30
• 单位辽宁工业大学; 渤海大学