Résumé:
This theoretical study investigates the influence of rare-earth (Gd, Tb, Eu) doping on
the electronic and magnetic properties of zinc oxide (ZnO) using first-principles calcu-
lations based on Density Functional Theory (DFT) implemented in the WIEN2k code.
The modified Becke-Johnson (TB-mBJ) potential was employed to accurately predict
electronic properties. Structural optimization revealed dopant-dependent lattice modi-
fications, with Tb causing the most significant distortion. Electronic structure analysis
showed band gap variations and Fermi level shifts characteristic of n-type semiconduc-
tors. Magnetic properties calculations demonstrated that Gd and Tb doping induces
substantial magnetic moments through their unpaired 4f electrons, with Tb-doped ZnO
exhibiting partially half-metallic behavior. These findings provide fundamental insights
for designing ZnO-based materials for spintronic and optoelectronic applications.
