First principles full-potential linearized augmented plane wave (FLAPW) calculations and Monte Carlo simulations were performed to determine the magnetic structures in Mn-doped transition metal chalcogenides, Cr1-x Mnx Se and Cr1-x Mnx Te, with the zincblende structure. A ferrimagnetic structure with excellent half-metallicity appears in the Mn 0.25 composition, where the Mn moments tend to align in an opposite orientation to the Cr moments so as to retain the half-metallicity, and the half-metallic gap is enhanced. Here, the Cr0.75 Mn0.25 Se alloy is predicted as a promising candidate as a high Curie temperature half-metallic ferrimagnet, with the tendency toward an atomic ordering of Cr and Mn atoms, that may be feasible in epitaxial growth that is thick enough for spintronic applications.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Aug 1 2005|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics