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000155921 1001_ $$0P:(DE-HGF)0$$aGalanakis, I.$$b0$$eCorresponding Author
000155921 245__ $$aConditions for spin-gapless semiconducting behavior in Mn2CoAl inverse Heusler compound
000155921 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2014
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000155921 520__ $$aEmploying ab initio electronic structure calculations, we investigate the conditions for spin-gapless semiconducting (SGS) behavior in the inverse Mn2 CoAl Heusler compound. We show that tetragonalization of the lattice, which can occur during films growth, keeps the SGS character of the perfect cubic compound. On the contrary, atomic swaps even between sites with different local symmetry destroy the SGS character giving rise to a half-metallic state. Furthermore, the occurrence of Co-surplus leads also to half-metallicity. Thus, we propose that in order to achieve SGS behavior during the growth of Mn2 CoAl (and similar SGS Heusler compounds) thin films, one should minimize the occurrence of defects, while small deformations of the lattice, due to the lattice mismatch with the substrate, do not play a crucial role.
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000155921 7001_ $$0P:(DE-HGF)0$$aÖzdoğan, K.$$b1
000155921 7001_ $$0P:(DE-Juel1)130937$$aŞaşıoğlu, E.$$b2$$ufzj
000155921 7001_ $$0P:(DE-Juel1)130548$$aBlügel, S.$$b3$$ufzj
000155921 773__ $$0PERI:(DE-600)1476463-5$$a10.1063/1.4867917$$gVol. 115, no. 9, p. 093908 -$$n9$$p093908$$tJournal of applied physics$$v115$$x1089-7550$$y2014
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