Abstract
For Hg2CuTi-type Inverse-Heusler alloy Ti2NiAl/GaAs(100) tunnel heterojunction, the magnetism, density of states and spin polarization of atoms at the interface were investigated systematically based on the first-principle calculation within the density functional theory (DFT). The calculated results reveal that the interface states seriously destroy the structural half-metallicity and lead to the spin polarization less than 60%. Among all of calculational hetero-structures, only the heterojunction with TA-ATII structure still retains nearly 60% spin polarization, which is expected for further application in Tunnel Magneto resistance (TMR) devices.
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