Tracing the main elements and electron orbitals that induce superconducting phase transition

¹ School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China - Chengdu 610031, China
² School of Science, Xihua University - Chengdu 610039, China
³ State Key Laboratory of Traction Power, Southwest Jiaotong University - Chengdu 610031, China
⁴ State Key Laboratory of Solidification Processing, Northwestern Polytechnical University - Xi'an 710072, China

^(a) qijunliu@home.swjtu.edu.cn (corresponding author)

Received: 23 November 2020
Accepted: 15 March 2021

Abstract

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.