First-principles study on a promising intrinsic d0f0-type half-metallic nanosheet LaS2 with high Curie temperature

Abstract

Two-dimensional transition-metal sulfides (2D-TMS) have caused great attention due to their possible high Curie temperature and promising application in spintronics. However, few half-metallic 2D-TMS have been found so far. In this paper, based on the first-principles calculation, a promising intrinsic d0f0-type half-metallic 2D-TMS LaS2 with high Curie temperature and the ferromagnetic ground state was predicted. Its primitive magnetic moment is 1.00 μB, which origins mainly from the S-ions. In a strain range from −5% to +5%, its half-metallic character remains stable. Its half-metallic stability may be improved the tensile strains, absorption of Cl/F atoms bilaterally and charge states, respectively. After Cl/F atoms absorb on surface of this nanosheet bilaterally, its primitive magnetic moment may be raised up to 3.00 μB. With the increase of positive charge states, its magnetic moments are also raised. Thus, the absorption of Cl/F atoms and charged states both evidently improve the magnetic properties of this nanosheet. The calculated magnetic moments agree well with those analyzed by the molecular orbital theory.