Investigation of New 2D Half Metallic Ferromagnetic Materials

Abstract

In this work, we studied doping of pure hafnium disulfide (HfS2) by nonmagnetic atoms C and N. This doping was carried out by the substitution of a host atom S by doping atom C or N. The purpose of this work is to search new half-metallic material for the field of spintronics. This theoretical study is based on density functional theory (DFT) and GGA-PBE approximation. Our calculation revealed that the HfS2 binary material doping with carbon and nitrogen induces strong magnetism and predicts new doped materials HfS2-C and HfS2-N. Their magnetic moments are respectively 2[Formula: see text] and 1[Formula: see text]. The host atoms Hf and the doping atoms induce a strong magnetic moment, while the host atoms S introduce a weak magnetic moment. This magnetism results fundamentally from the coupling between the Hf-5d states and the X-2p states (X = C and N). These two new materials will be promising for the spintronic domain. </jats:p