Pressure induced Lifshitz transition in ThFeAsN

Abstract

In this paper, we present pressure dependent structural parameters and electronic structure of the ThFeAsN superconductor. There are no anomalies in the structural parameters as well as elastic constants with hydrostatic pressure which is consistent with the experiments. We study the electronic structure of this compound at different external pressures in terms of density of states, band structure, and Fermi surface. Density of states at the Fermi level, coming from $\mathrm{Fe}\text{\ensuremath{-}}d$ orbitals, follows the same trend as that of the superconducting transition temperature $({T}_{c})$ as a function of hydrostatic pressure. We also observe a pressure induced orbital selective Lifshitz transition in ThFeAsN compound which is quite different from the Lifshitz transitions observed in the other families of Fe-based superconductors. Fermi surfaces of ThFeAsN especially holelike Fermi surfaces at the $\mathrm{\ensuremath{\Gamma}}$ point are altered significantly with pressure. This modification of Fermi surface topology with pressure seems to play a major role in the reduction of ${T}_{c}$ with pressure in ThFeAsN superconductor. Spin-orbit coupling does not affect the Lifshitz transition but it modifies the energy ordering of bands near the $\mathrm{\ensuremath{\Gamma}}$ point at higher pressure.