The experimental determination of the superconducting transition requires the observation of the emergence of a zero-resistance and perfect diamagnetism state. Based on the close relationship between superconducting transition temperature () and electron density of states (DOS), we take two typical superconducting materials Hg and ZrTe₃ as samples and calculate their DOS vs. temperature under different pressures by using the first-principle molecular dynamics simulations. According to the analysis of the calculation results, the main contributors that induce superconducting transitions are deduced by tracing the variation of partial density of states near . The microscopic mechanism of pressure induced increasing is further analyzed.

超导转变的实验确定需要观察零电阻和完美抗磁性状态的出现。基于超导转变温度 ( ) 与电子态密度 (DOS)的密切关系，我们以两种典型的超导材料 Hg 和 ZrTe ₃为样本，利用第一性原理分子动力学计算了它们在不同压力下的 DOS与温度的关系模拟。根据对计算结果的分析，通过追踪 附近的局部态密度的变化，推导出引起超导跃迁的主要因素。进一步分析了压力诱导增加的微观机制。