Etude ab-initio de la possibilité d’incorporation des terres rares dans les semi-conducteurs II-VI.

Abstract

This Works enters with in the Framework of the diluted magnetic Semiconductors (DMS). In the first part we studied a binary semiconductor CdTe by using the method of the Functional calculus of Density (DFT). By using the Approximation of the Generalized Gradient (GGA), we determined the structural and electronic properties of CdTe. The results are in very good agreement with the experimental values and other theoretical calculations. In a second part, we studied the structural, electronic and magnetic properties of the diluted magnetic semiconductors (DMS) CdEuTe in the structure Zinc sphalerite (3.12% doped Eu). We found that our super cell can be given one magnetic moment in concord with the other theories. The results obtained are very satisfactory and we can only testify to the reliability of code VASP and the power of the method of the Generalized Gradient (GGA_PBE). This encourages us to study CdTe doped by other magnetic elements with high concentration.