Half-metallic properties of transition metals adsorbed on WS2 monolayer: A first-principles study.

Highlights • We studied the structural, electronic and magnetic properties of transition-metal (TM) (Cr, Mn, Fe, Co, Ni and Cu) adatoms on WS 2 monolayer by performing first-principles calculations. • Based on the adsorption energy, TM atoms prefer to occupy the T W site, above the W atoms, for all the cases. • The results indicate that systems of Cr, Mn, Fe and Co adsorbed on WS 2 monolayer are magnetic, while in Ni and Cu atoms adsorbed don't have any magnetic properties. • The TM atoms are adsorbed chemically to the WS 2 layer. The obtained values of the total magnetic moment vary from 4 μ B to 1 μ B in case of Cr to Co adsorption, respectively, which agree with the Slater-Pauling rule. • Based on magnetic moment of 0.00 μ B , non-magnetic states are realized for Ni and Cu adsorption. More importantly, a high spin polarization of 100% at the Fermi level is achieved in the Cr, Mn, Fe and Co adsorption, which implies the potential for application in spintronic devices. Abstract Given the various applications of half-metals in the spintronics devises, we studied the structural, electronic and magnetic properties of transition-metal (TM) (Cr, Mn, Fe, Co, Ni, and Cu) adatoms on WS 2 monolayer by performing first-principles calculations. Based on the adsorption energy, TM atoms prefer to occupy the T W site, above the W atoms, for all the cases. The results indicate that systems of Cr, Mn, Fe, and Co adsorbed on WS 2 monolayer are magnetic, while in Ni and Cu atoms adsorbed don't have any magnetic properties. The TM atoms are adsorbed chemically to the WS 2 layer. The obtained values of the total magnetic moment vary from 4 μ B to 1 μ B in case of Cr to Co adsorption, respectively, which agree with the Slater-Pauling rule. Based on the magnetic moment of 0.00 μ B , non-magnetic states are realized for Ni and Cu adsorption. More importantly, the high spin polarization of 100% at the Fermi level is achieved in the Cr, Mn, Fe and Co adsorption, which implies the potential for application in spintronic devices. [ABSTRACT FROM AUTHOR]