Spin-orbit interaction in SnO2 based diluted magnetic semiconductor: Ab-initio calculations

Abstract In this work, we have shed light on the electronic and magnetic properties of Cu doped SnO2 within the first-principles density functional theory. To treat the substitutional disorder we have exploited the Koringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA). Moreover, in order to express the exchange correlation potential we have used the local density approximation (LDA) and the self-interaction corrected (LDA-SIC). The intrinsic SnO2 is a N-type semiconductor and has a direct forbidden gap at Г point which is equal to 2.45 eV. In addition, we have calculated the wavelength in vacuum corresponding to the undoped SnO2 which is about 506,13 nm located in the visible range. These features are in great demand in optoelectronic applications. Besides, the doped compound by Cu has an orbital moment, a very rare characteristic especially in the presence of transition metals and not rare earths. We have also met the half-metallic behavior during doping with a low concentration of the Cu impurity which is highly sought after in spintronic devices. Finally, the hyperfine magnetic field Bhf (KG) has also taken into consideration to determine which layer contributed the most and we have determined the link between the hyperfine field and the magnetic moment of Cu.