TY  - JOUR
AU  - Galanakis, I.
AU  - Özdoğan, K.
AU  - Şaşıoğlu, E.
AU  - Blügel, S.
TI  - Conditions for spin-gapless semiconducting behavior in Mn2CoAl inverse Heusler compound
JO  - Journal of applied physics
VL  - 115
IS  - 9
SN  - 1089-7550
CY  - Melville, NY
PB  - American Institute of Physics
M1  - FZJ-2014-04851
SP  - 093908
PY  - 2014
AB  - Employing ab initio electronic structure calculations, we investigate the conditions for spin-gapless semiconducting (SGS) behavior in the inverse Mn2 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 Mn2 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000332730700037
DO  - DOI:10.1063/1.4867917
UR  - https://juser.fz-juelich.de/record/155921
ER  -