DFT study, Mean-Field Approximation and Monte-Carlo simulation of physical properties of Fe and Cr doped and co-doped GaN

Abstract

The present study is carried out for investigating the half-metallic ferromagnetic behavior of Cr and Fe doped and co-doped GaN, respectively. To this end, ab-initio calculations using the Korringa-Kohn-Rostoker Green's function method coupled with the coherent potential approximation have been employed. In the background to make the study more useful, the first-principles computations were added and merged to the mean-field approximation and the Monte-Carlo simulation for the co-doped compound. Several variations were perceived in the results as in the bandgap energy, the energetic location of the transition-metal 3d band and the X-ray absorption spectra. Besides, the stability of the system between the ferromagnetic and the spin-glass states is studied. Finally, we have integrated as input parameters in the classical Ising model by Monte-Carlo simulation, the exchange interactions obtained from ab-initio calculation, in order to confirm the half-metallic ferromagnetic states with high Néel temperature.