关键词: 第一性原理;相变;弹性性质;态密度;能带结构

Abstract: The phase transition, elastic property and the electronic structure of wurtzite (B4) and rocksalt (B1) ZnO were investigated by the first principles based on density functional theory(DFT) and plane-wave pseudopotential method. The results showed that B4 phase transition into B1 phase happened about 12.72 GPa. The elastic modulus of B1 and B4 phase ZnO were 171.5 GPa and 132.8 GPa, respectively. The results of band structure showed that the B1 phase was indirect band gap semiconductor and its value was 1.404 eV. B4 phase was semiconductor with direct band gap of 1.107 eV.

Key words: The phase transition, elastic property and the electronic structure of wurtzite (B4) and rocksalt (B1) ZnO were investigated by the first principles based on density functional theory(DFT) and plane-wave pseudopotential method. The results showed that B4 phase transition into B1 phase happened about 12.72 GPa. The elastic modulus of B1 and B4 phase ZnO were 171.5 GPa and 132.8 GPa, respectively. The results of band structure showed that the B1 phase was indirect band gap semiconductor and its value was 1.404 eV. B4 phase was semiconductor with direct band gap of 1.107 eV.