Antiferromagnetic half-metals, gapless half-metals, and spin gapless semiconductors: The D0_3-type Heusler alloys

摘要

High-spin-polarization materials are desired for the realization of high-performance spintronic devices. We combine recent experimental and theoretical findings to theoretically design several high-spin-polarization materials in binary DO_3-type Heusler alloys: gapless (zero-gap) half-metallic ferrimagnets of V_3Si and V_3Ge, half-metallic antiferromagnets of Mn_3Al and Mn3Ga, half-metallic ferrimagnets of Mn_3Si and Mn_3Ge, and a spin gapless semiconductor of Cr_3Al. The high spin polarization, zero net magnetic moment, zero energy gap, and slight disorder compared to the ternary and quaternary Heusler alloys make these binary materials promising candidates for spintronic applications. All results are obtained by the electronic structure calculations from first-principles.