The Effects of Biaxial Strain on Stability and Half-metallicity of Zinc Blende CrSb

Biaxial (tetragonal) strain effects on metastable zinc blende CrSb are investigated using full-potential linearized muffin-tin orbital calculations in order to simulate the in-plane matching to a [001] oriented substrate. The relaxed equilibrium volume is found to stay close to the equilibrium volume of zinc blende. Compared to an isotropic expansion of the volume, this distortion greatly reduces the energy cost. The effects of the strains on the spin-flip gap, the minority band gap, and partial density of states are investigated.