Electronic structure and magnetic properties of chalcopyrite type ZnMX 2 (M = Sc, V, Cr, Mn, Fe; X = P, As) compounds: An ab initio study : Electronic structure and magnetic properties of ZnMX 2

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 ¼ Sc, V, Cr, Mn, Fe; X ¼ P, As) compounds in chalcopyrite
structure. ZnMX2 compounds are derived with the substitution
of 3d 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 ¼ V, Cr, and Mn)
compounds at their equilibrium volume. In addition, ZnMX2
(M ¼ V and Cr) and ZnMnAs2 exhibit half-metallic ferromag-
netism (HMF) with an integer magnetic moment of 1.00, 2.00,
and 3.00 mB per formula unit, respectively. Ferromagnetism
arises mainly from the strong spin polarization of M-3d like
states and X-p like states with very little contribution from Zn-s
states