作者：ZHANG; Rui-Zhou; LI; Xiao-Hong密度泛函理论方法晶体结构行为高压电子性质静水压力原子系统标题化合物
摘要：The structural and electronic properties of the solid 5,7-dinitrobenzo-1,2,3,4-tetrazine-1,3-dioxide(DNBTDO) under the hydrostatic pressure of 0~100 GPa were investigated using density functional theory method. The predicted crystal structure with the LDA/CA-PZ functional agrees well with the experimental data at the ambient pressure. The structural results show that the b axis is the most compressible, whereas the a and c axes both have slight variation with pressure. The band gap generally decreases with the increasing pressure, which shows that the DNBTDO molecular crystal undergoes an electronic phase transition from semiconductor to metallic system. Through the analysis of band gap, the title compound is most sensitive at 70 GPa. The density of states analysis indicates that the strong peaks split into some small peaks and become wider under compression, which shows the increase of charge overlap and delocalization among the bonded atoms in the system.
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