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

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 LaS 2 with high Curie temperature and the ferromagnetic ground state was predicted. Its primitive magnetic moment is 1.00 μ B , 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 μ B. 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. [ABSTRACT FROM AUTHOR]