Etude ab-initio des Propriétés Structurales, Electroniques et Magnétiques du ZnO Dopé avec des Métaux de Transition

Abstract

The objective of our work is to calculate the structural, electronic and magnetic properties of dilute magnetic semiconductors Zn0.75MT0.25O (MT = Co, Fe, Mn), in the zinc blende phase. We have performed a theoretical study using allelectron full-potential linearized Muffin-Tin orbitals (FP-LMTO) calculations within the framework of the density functional theory (DFT) and the generalized gradient approximation (GGA), implemented in the ‹‹ LM suite 7 ›› code. The calculated structural properties such as the equilibrium lattice parameter a0, the bulk modulus ????’0 and its pressure derivative ????’0 are in good agreement with the available data. The analysis of band structures and density of states (DOS) show that the Zn0.75MT0.25O (MT = Co, Fe, Mn) compounds present a direct band gap at the point of high symmetry (Γ), and are ferromagnetic semiconductors. The p-d hybridization between the Co/Fe/Mn-d and O-p states reduces the magnetic moment of Co, Fe and Mn from their free space charge values, and produces magnetic moments on non-magnetic sites of Zn and O.