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

TL;DR

This study uses first-principles simulations to identify key elements and electron orbitals responsible for inducing superconducting phase transitions in materials like Hg and ZrTe3, focusing on the role of density of states and pressure effects.

Contribution

It introduces a method to trace the main elements and orbitals influencing superconductivity through density of states analysis near Tc, under varying pressures.

Findings

Main contributors to superconducting transition identified via partial DOS analysis.

Pressure increases Tc by modifying the density of states near the Fermi level.

Microscopic mechanisms of pressure effects on Tc are elucidated.

Abstract

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.