The experimental determination of the superconducting transition requires the observation of the emergence of zero-resistance and perfect diamagnetism state. Based on the close relationship between superconducting transition temperature (Tc) and electron density of states (DOS), we take two typical superconducting materials Hg and ZrTe3 as samples and calculate their DOS versus 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 Tc. In particular, the microscopic mechanism of pressure increasing Tc is further analyzed.
@article{arxiv.2007.00406,
title = {Tracing the main elements and electron orbitals that induce superconducting phase transition},
author = {Sheng-Hai Zhu and Han Qin and Mi Zhong and Dai-He Fan and Xiang-Hui Chang and Yun Wei and Miao Zhang and Tao Zhu and Bin Tang and Fu-Sheng Liu and Qi-Jun Liu},
journal= {arXiv preprint arXiv:2007.00406},
year = {2021}
}