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

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