First-principles investigation of half-metallicity of Mn2Co1−xCrxAl.

The electronic structure and magnetic property of Mn 2 Co 1−x Cr x Al (x = 0.25, 0.5, 0.75) have been investigated based on density functional theory calculations. The results indicate that both Mn 2 Co 0.75 Cr 0.25 Al and Mn 2 Co 0.25 Cr 0.75 Al are half metals with a half-metallic gap of 0.07 eV and 0.08 eV, respectively. In addition, Mn 2 Co 0.75 Cr 0.25 Al can maintain the half-metallicity even when the crystal structure is disordered, while the half-metallicity of Mn 2 Co 0.25 Cr 0.75 Al is destroyed once the disorder appears. For Mn 2 Co 0.75 Cr 0.25 Al, the half-metallic gap of the Cr-Co disordered structure is 0.14 eV, suggesting a great potential to be a good candidate for spintronic application. [ABSTRACT FROM AUTHOR]