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Electronic structure and magnetic properties of chalcopyrite type ZnMX 2 (M = Sc, V, Cr, Mn, Fe; X = P, As) compounds: An ab initio study
Author(s) -
Vijayalakshmi D.,
Kalpana G.
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552554
Subject(s) - ferromagnetism , ab initio , magnetic moment , ab initio quantum chemistry methods , electronic structure , crystallography , chalcopyrite , transition metal , formula unit , condensed matter physics , metal , chemistry , spin polarization , materials science , density functional theory , computational chemistry , physics , crystal structure , copper , molecule , metallurgy , biochemistry , organic chemistry , quantum mechanics , electron , catalysis
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 ZnMX 2 (M = Sc, V, Cr, Mn, Fe; X = P, As) compounds in chalcopyrite structure. ZnMX 2 compounds are derived with the substitution of 3 d transition‐metal (M) cations at the Ge site of the host ZnGeP 2 /As 2 compound and this leads to the appearance of a stable ferromagnetic state in ZnMX 2 (M = V, Cr, and Mn) compounds at their equilibrium volume. In addition, ZnMX 2 (M = V and Cr) and ZnMnAs 2 exhibit half‐metallic ferromagnetism (HMF) with an integer magnetic moment of 1.00, 2.00, and 3.00 μ B 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.