Structural disorder and magnetism in the spin-gapless semiconductor CoFeCrAl

Renu Choudhary, Parashu Kharel, Shah R. Valloppilly, Yunlong Jin, Andrew O'Connell, Yung Huh, Simeon Gilbert, Arti Kashyap, D. J. Sellmyer, Ralph Skomski

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33 Scopus citations


Disordered CoFeCrAl and CoFeCrSi0.5Al0.5 alloys have been investigated experimentally and by first-principle calculations. The melt-spun and annealed samples all exhibit Heusler-type superlattice peaks, but the peak intensities indicate a substantial degree of B2-type chemical disorder. Si substitution reduces the degree of this disorder. Our theoretical analysis also considers several types of antisite disorder (Fe-Co, Fe-Cr, Co-Cr) in Y-ordered CoFeCrAl and partial substitution of Si for Al. The substitution transforms the spin-gapless semiconductor CoFeCrAl into a half-metallic ferrimagnet and increases the half-metallic band gap by 0.12 eV. Compared CoFeCrAl, the moment of CoFeCrSi0.5Al0.5 is predicted to increase from 2.01 μB to 2.50 μB per formula unit, in good agreement with experiment.

Original languageEnglish (US)
Article number056304
JournalAIP Advances
Issue number5
StatePublished - May 1 2016

ASJC Scopus subject areas

  • General Physics and Astronomy


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