采用基于密度泛函理论框架下的第一性原理平面波超软赝势(USP)方法,结合广义梯度近似(GGA)计算了岩盐结构(B1)和纤锌矿结构(B4)ZnO的相变、弹性性质,并分析了B1和B4相ZnO在相变点处的电子结构特征.计算结果表明:ZnO在12.72 GPa时发生了由B4相向B1相的转变.B1和B4相ZnO的体弹性模量分别为171.5 GPa和132.8 GPa.能带结构的结果表明B1相是间接带隙半导体,带隙值为1.404 eV,而B4相是直接带隙半导体,带隙值为1.107 eV.
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.
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