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Title: Conditions for spin-gapless semiconducting behavior in Mn{sub 2}CoAl inverse Heusler compound

Employing ab initio electronic structure calculations, we investigate the conditions for spin-gapless semiconducting (SGS) behavior in the inverse Mn{sub 2}CoAl Heusler compound. We show that tetragonalization of the lattice, which can occur during films growth, keeps the SGS character of the perfect cubic compound. On the contrary, atomic swaps even between sites with different local symmetry destroy the SGS character giving rise to a half-metallic state. Furthermore, the occurrence of Co-surplus leads also to half-metallicity. Thus, we propose that in order to achieve SGS behavior during the growth of Mn{sub 2}CoAl (and similar SGS Heusler compounds) thin films, one should minimize the occurrence of defects, while small deformations of the lattice, due to the lattice mismatch with the substrate, do not play a crucial role.
Authors:
 [1] ;  [2] ; ;  [3]
  1. Department of Materials Science, School of Natural Sciences, University of Patras, GR-26504 Patra (Greece)
  2. Department of Physics, Yildiz Technical University, 34210 İstanbul (Turkey)
  3. Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich (Germany)
Publication Date:
OSTI Identifier:
22277924
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COBALT ALLOYS; CRYSTAL DEFECTS; CRYSTAL GROWTH; CRYSTAL LATTICES; DEFORMATION; ELECTRONIC STRUCTURE; HEUSLER ALLOYS; SPIN; SUBSTRATES; SYMMETRY; THIN FILMS