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First-principles study on the half-metallicity of full-Heusler alloy Co2VGa (111) surface
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Image of FIG. 1.
FIG. 1.

Atomic total and d partial DOS (red line) of the surface(S), subsurface(S-1) and center(C) atoms for V-term surface. The corresponding atomic DOS (Grey shaded regions) in bulk Co2VGa are also presented for comparison. The dashed line indicates the Fermi level at 0 eV.

Image of FIG. 2.
FIG. 2.

Same as Fig. 1 but for Ga-term surface.

Image of FIG. 3.
FIG. 3.

Same as Fig. 1 but for Co-V-term surface.

Image of FIG. 4.
FIG. 4.

Same as Fig. 1 but for Co-Ga-term surface.

Image of FIG. 5.
FIG. 5.

Surface energies (in Ry·Å−2) versus chemical potential of μCo and μV (in Ry) for (111) surfaces of Co2VGa.


Generic image for table
Table I.

Relative changes in the distance between the surface and the subsurface for (111) direction when the atomic position were relaxed. Atomic displacement of surface/subsurface (relative to unrelaxed positions) are listed in parentheses. Units are percentages of theoretical lattice constant a0 = 5.8033 Å and negative signs correspond to contractions, positive ones to expansions.

Generic image for table
Table II.

l-decomposed electrons within muffin-tin spheres and magnetic moments(M in μ B ) of each atom in the bulk and (111) surface (S), subsurface(S-1), and center(C) layers for Co2VGa. The values of spin polarization (P) calculated for the atoms are also given.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study on the half-metallicity of full-Heusler alloy Co2VGa (111) surface