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

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 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 B_hf (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.