First-principles calculations to investigate pressure effects on the crystal structure, electronic and magnetic moment evolution of Fe2Te2

Abstract

ABSTRACT The electronic structure and magnetic properties of Fe2Te2 are studied by first-principles calculations. The ground state for Fe2Te2 is bi-collinear antiferromagnetic order with Fe magnetic moment (∼2.5 μB). When hydrostatic and uniaxial pressure (Phy or PC ) increased, the density of states at the Fermi-level N(E F ) and the hybrid bandwidth (HBW) of Fe-3d and Te-5p near the Fermi-level both increased slightly accompanied by the decreasing of Fe magnetic moment M Fe(μB). However, compared with 122 type iron-based materials, no significant changes in the band structure, density of states and M Fe were observed when the physical pressure increased. Fe2Te2 is not sensitive to the changes of pressure and it is difficult to induce its superconductivity only by applying its physical pressure.