The spin-polarised density functional theory along with self-consistent plane-wave pseudopotential is used to investigate the half-metallic ferromagnetic properties of ternary alloys Zn1−x V x Se. The generalized gradient approximation is used for exchange–correlation potential. The equilibrium lattice constants, bulk modulus, and its derivatives are calculated. The calculated spin-polarised energy-band structures reveal that these alloys are half-metallic for x = 0.375 and 0.50 and nearly half-metallic for other values of x. The estimated direct and indirect bandgaps may be useful for the magneto-optical absorption experiments. It is found that there is strong Zn 4s, Se 4p, and V 3d orbital hybridization in the conduction bands of both the spins, while Se 4p and V 3d orbital hybridization predominates in the valence bands of both the spins. The s, p–d, and p–d orbital hybridization reduces the local magnetic moment of V atoms and small local magnetic moments are produced on Zn and Se atoms which get coupled with V atoms in ferromagnetic and antiferromagnetic phases, respectively. The conduction and valence-band-edge splittings and exchange constants predict the ferromagnetism in these alloys. The conduction band–impurity (s and p–d) exchange interaction is more significant for ferromagnetism in these alloys than the valence band–impurity (p–d) exchange interaction.
Applied Physics A: Materials Science Processing – Springer Journals
Published: Aug 19, 2017
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