First Principle Study on the Electronic Structure of FeSe Under Pressure

Abstract

In Physics, one of the current hot research related to material for energy storage problem is finding superconducting materials that can work at room temperature. In this work we study the properties of FeSe superconductor under pressure. We have performed density functional theory(DFT) calculations as implemented in QUANTUM ESPRESSO. All calculation were executed using the tetragonal leadoxide or P4/nmm structure, and we used experimental value of lattice parameters a and c. We found that superconducting transition temperature (Tc) of FeSe increases sensitively under pressure. We concluded that the change in lattice parameter and the increment in DOS can be an evidence for high Tc . Furthermore, we compared the result of ferro magnetic and anti feromgnetic ordering and we found that the Fermi energy, total energy and the Tc is higher for anti ferromagnetic ordering calculations. The result shows that the lowest occupied state is in ant ferromagnetic order, in agreement with already published.

Keywords: Superconductivity (SC), Band structure, Pressure and Transition Temperature (Tc).

DOI: 10.7176/APTA/77-04

Publication date:May 31^st 2019