中文摘要：

基于屏蔽交换的LDA方法研究了高压下B4及B1相ZnO的能带结构和态密度特性;使用GGA WC交换关联泛函,计算了B4,B3,B2和B1相结构ZnO的基态能量、晶格常数、体模量及其对压力的导数.计算结果表明：ZnO在从纤锌矿（B4）转变为岩盐（B1）结构的过程中,存在着一个亚稳平衡过渡相,即闪锌矿结构（B3）.计算得到的相变压Ptr表明：随着外压的增加,ZnO将依照B4→B3→B1→B2的路径发生一系列的结构相变,相变压依次为Ptr（B4→B3）=3.156 GPa,Ptr（B3→B1）=7.996 GPa,Ptr（B4→B1）=9.855 GPa,Ptr（B1→B2）=253.605 GPa.

英文摘要：

Based on the screened-exchange local-density approximation,the energy band structure and density of states for B4 and B1 phase ZnO are studied under high pressure.Besides,ground state energy,lattice constant,bulk modulus and its pressure derivative of B4,B3,B2 and B1 phase ZnO are calculated using GGA WC exchange-correlation functionals.The results show that an intermediate phase transformation from B4 to Sphalerite structure（B3） phase exists before attaining the B1 structure.The calculated phase transition pressures Ptr shows that a series of structural phase transition will occur,i.e.,B4→B3→B1→B2,with the increase in external pressure and the corresponding phase transition pressures are as follows：Ptr（B4 → B3） = 3.156 GPa,Ptr（B3 → B1）= 7.996 GPa,Ptr（B4→ B1） =9.855 GPa,Ptr（B1 → B2） = 253.605 GPa.