We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Electronic structure and magnetic properties of chalcopyrite type ZnMX<sub>2</sub> (M = Sc, V, Cr, Mn, Fe; X = P, As) compounds: An ab initio study.
- Authors
Vijayalakshmi, D.; Kalpana, G.
- Abstract
Ab initio calculations using the full-potential linearized augmented plane-wave (FP-LAPW) method within the generalized gradient approximation (GGA) have been made to study the electronic and magnetic properties of ZnMX2 (M = Sc, V, Cr, Mn, Fe; X = P, As) compounds in chalcopyrite structure. ZnMX2 compounds are derived with the substitution of 3 d transition-metal (M) cations at the Ge site of the host ZnGeP2/As2 compound and this leads to the appearance of a stable ferromagnetic state in ZnMX2 (M = V, Cr, and Mn) compounds at their equilibrium volume. In addition, ZnMX2 (M = V and Cr) and ZnMnAs2 exhibit half-metallic ferromagnetism (HMF) with an integer magnetic moment of 1.00, 2.00, and 3.00 μB per formula unit, respectively. Ferromagnetism arises mainly from the strong spin polarization of M-3 d like states and X -p like states with very little contribution from Zn -s states.
- Subjects
CHALCOPYRITE; COMPUTATIONAL physics; DENSITY functional theory; FERROMAGNETISM; ZINC compounds
- Publication
Physica Status Solidi (B), 2016, Vol 253, Issue 8, p1576
- ISSN
0370-1972
- Publication type
Article
- DOI
10.1002/pssb.201552554