Investigations of the electronic and magnetic properties of newly (001) surface LiCrS and LiCrSe half-Heusler compounds
We analyzed the electronic and magnetic properties of newly (001) surface LiCrS and LiCrSe half-Heusler compounds with the C1b structure, based on calculations of the first principles. We examine the influences of (001) surface and correlation interactions on the structural properties and electricity and magnetism of the bulk and surface (001) LiCrS and LiCrSe half-Heusler compounds with two ideal terminations named Cr–S and li–li and Cr–Se and li-term terminated (001) surfaces, respectively. We noticed that the half-metallicity assured in the bulk is kept at the Cr–S and Cr–Se terminations, with a total spin polarization equal to 100%, with a wide range in the energy gap, and the magnetic moments calculated for both terminations were found to be equal to 29 µB/f.u., which have a great scientifics in varied application. For the li–li and li-term terminations, we noticed that the half-metallicity is destroy with a total spin polarization equal to 84 and 67%, respectively, with a magnetic moment of 25.5 µB/f.u. The calculated magnetic moment of all terminations was found of all the subsurface is close to that of the bulk system and this makes these compounds of maximum benefit in the pilot applications of spintronic systems.
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