加压下ZnO结构相变和电子结构的第一性原理计算

First-principles Study of Structural Phase Transformation and Electronic Structure of ZnO Under High Pressures

基于密度泛函(DFT)理论的第一性原理,计算半导体ZnO纤锌矿结构和岩盐矿结构状态方程及其在高压下的相变,分析加压下体相ZnO的晶格常数、电子态密度和带隙随压力的变化关系,并将计算结果与文献中的理论和实验数据进行比较.验证在计算金属氧化物时,应用局域密度(LDA)近似计算出的相变压力普遍偏高,采用广义梯度(GGA)近似得到的结果与实验符合较好.

Equation of state and phase transformation of ZnO in wurtzite structure and NaCI structure under high pressures are studied using density function theory （DFT） formalism. We analyze structural properties, including lattice constant, electronic density of states and band gap. The results are in good agreement with experimental and other theoretical results. It is found that the calculated phase trasformation pressure of metallic oxides using local density approximation （LDA） is generally higher than experimental results. Calculated results using generalized gradient approximation （GGA） are in good agreement with experiments.