Abstract
Using first-principles calculation, we have investigated the structural and magnetic properties of ${\mathrm{Mn}}_{x}{\mathrm{Ga}}_{1\ensuremath{-}x}$ alloys with Mn content ($x$) changing from 0.5 to 0.75 in step of $x=0.125$. The ${\mathrm{Mn}}_{x}{\mathrm{Ga}}_{1\ensuremath{-}x}$ systems crystallize in tetragonal structures, and the tetragonal ratio ($c/a$) is strongly influenced by chemical composition. The in-plane lattice constants ($a$) show very weak concentration dependence, but the lattice parameters along the $z$ axis ($c$) are significantly modified by $x$. We have found that the magnetic properties of ${\mathrm{Mn}}_{x}{\mathrm{Ga}}_{1\ensuremath{-}x}$ alloys are strongly affected by the Mn content and the epitaxial strain. Very interestingly, the magnetocrystalline anisotropy (MCA) of ${\mathrm{Mn}}_{x}{\mathrm{Ga}}_{1\ensuremath{-}x}$ alloys follows totally different behaviors with $x$ and epitaxial strain. An especially wide range of MCA values are obtained by straining the ${\mathrm{Mn}}_{0.5}{\mathrm{Ga}}_{0.5}$ alloy. The spin polarization (at the Fermi level) of ${\mathrm{Mn}}_{0.75}{\mathrm{Ga}}_{0.25}$ has been calculated from 44% to 57% with epitaxial strain.
Published Version
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