Electronic band structure, Fermi surface, structural and elastic properties of two polymorphs of MgFeSeO as possible new superconducting systems

Abstract

By means of DFT-based first-principles calculations, we examine two polymorphs of the newly synthesized 1111-like MgFeSeO as possible new superconducting systems. We have found that the polymorph with blocks [MgO], where Mg atoms are placed in the centers of O4 tetrahedra, is dynamically unstable - unlike the ZrCuSiAs-type polymorph with oxygen atoms placed in the centers of Mg4 tetrahedra. The characterization of this material covers the structural, elastic properties, electronic band structure, density of electronic states, and Fermi surface. Our calculations suggest that a high critical temperature for MgFeSeO may be achieved as a result of electron or hole doping through ion substitutions or through creation of lattice vacancies.