Structural stability, induced magnetism and half-metallic band gaps in Cr-substituted GaSb: novel prediction via semi-local potential.

Computational methods of DFT were utilized to predict the lattices constants, electronic structures, half-metallic character and ferromagnetic properties of Ga1 − xCrxSb compounds at compositions x = 0.25, 0.5, and 0.75. The direct gap of GaSb found with potential TB-mBJ agrees with those calculated with TB-mBJ and HSE06 potentials. Investigations of magnetic and electronic properties using TB-mBJ show that the substituting compounds exhibit integer values of total moments, and they reveal better half-metallic ferromagnetic gaps of 1.269, 1.16, and 1.262 eV respectively for Ga0.75Cr0.25Sb, Ga0.5Cr0.5Sb, and Ga0.25Cr0.75Sb, with spin polarizations of 100%. Therefore, Ga0.75Cr0.25Sb, Ga0.5Cr0.5Sb, and Ga0.25Cr0.75Sb are suitable magnetic compounds for spintronics applications. [ABSTRACT FROM AUTHOR]