MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Computational Materials Science
Electronic Properties of Sr4V2O6Fe2As2 Superconductor by Mean of DFT Investigations
Thi Ly MaiVinh Hung Tran
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2020 Volume 61 Issue 8 Pages 1445-1448

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Abstract

Based on the Full potential linearized augmented plane wave (FLAPW) method, the electronic properties of incommensurate anti-ferromagnetic Sr4V2O6Fe2As2 with wave vector q = (0, 0, 0.306) have been investigated. Comparing total energy between those of non-magnetic and incommensurate anti-ferromagnetic states (i-AF) we suggest that the i-AF is the stable configuration in this superconductor. The density of states data exhibit strong spin-polarized effect on the V site and possible hybridization between V-3d and Fe-3d orbitals. We found as many as six bands crossing the Fermi level, indicating strong inter-band scattering. The analysis of Fermi surfaces reveals a multi-sheet character, which is compiled of several hole-type cylinders around the center and electron-type sheets at the corners of the Brillouin zone.

Fermi surfaces of Sr2V4O6Fe2As2 show the nodal-gap structure. Fullsize Image
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© 2020 The Japan Institute of Metals and Materials
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