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Pis'ma v Zh. Èksper. Teoret. Fiz., 2013, Volume 98, Issue 10, Pages 682–686 (Mi jetpl3576)  

CONDENSED MATTER

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

I. R. Shein, A. L. Ivanovskii

Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences

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 O$_4$ tetrahedra, is dynamically unstable – unlike the ZrCuSiAs-type polymorph with oxygen atoms placed in the centers of Mg$_4$ 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.

DOI: https://doi.org/10.7868/S0370274X13220062

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English version:
Journal of Experimental and Theoretical Physics Letters, 2013, 98:10, 609–613

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Received: 07.10.2013
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Citation: I. R. Shein, A. L. Ivanovskii, “Electronic band structure, Fermi surface, structural and elastic properties of two polymorphs of MgFeSeO as possible new superconducting systems”, Pis'ma v Zh. Èksper. Teoret. Fiz., 98:10 (2013), 682–686; JETP Letters, 98:10 (2013), 609–613

Citation in format AMSBIB
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\paper Electronic band structure, Fermi surface, structural and
elastic properties of two polymorphs of MgFeSeO as
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\vol 98
\issue 10
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