Abstract
The bulk and surface properties of a novel quaternary Heusler alloy CoCrScBi have been investigated by employing generalized gradient approximation with Hubbard U correction (GGA + U). The alloy is energetically more stable in type I structure and its ground state is ferromagnetic. Mechanical parameters reveal CoCrScBi alloy is an anisotropic compound with stable mechanical properties in a certain range of lattice constants. Electronic structure calculations show that CoCrScBi alloy is a half-metallic magnetic material with 100% spin polarization at Fermi level within the lattice constants of 5.9 Å to 6.5 Å. When CoCrScBi alloy exhibits half-metallic behavior, its total magnetic moment per formula unit is 5.0 μB, which is in good agreement with Slater-Pauling rule. Tetragonal deformation with c/a ratio of 0.90–1.10 has no effect on the half-metallic behavior of CoCrScBi alloy. The total and atomic magnetic moments have not been significantly affected under tetragonal deformation. The (110) surface of CoCrScBi alloy also exhibits a 100% spin polarized half-metallic characteristic, and its half-metallic gap is larger than that of bulk compound. The half-metallic behavior with 100% spin polarization of bulk and surface makes CoCrScBi alloy an attractive candidate to be used in spintronic.
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