S 53 Shein, I. R. Electronic band structure, Fermi surface, structural and elastic properties of two polymorphs of MgFeSeO as possible new superconducting systems / I. R. Shein // Письма в Журнал экспериментальной и теоретической физики. - 2013. - Т. 98, № 10. - P682-686 : ил. - Библиогр.: с. 686 (35 назв.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): СВЕРХПРОВОДНИКИ -- MgFeSeO -- ПОВЕРХНОСТЬ ФЕРМИ Аннотация: Electronic band structure, Fermi surface, structural and elastic properties of two polymorphs of MgFeSeO as possible new superconducting systems By means of DFT-based first principles calculations, we examine two polymorphs of the newly symthesized 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 O4 |