Abstract
Here we show that ordinary band-structure codes can be used to understand the mechanisms of coherent spin-injection at interfaces between ferromagnets and semiconductors. This approach allows the screening of different material combinations for properties useful for obtaining high tunneling magnetoresistance (TMR). We used the Vienna Ab-initio Simulation Code (VASP) to calculate the wave-function character of each band in periodic epitaxial Fe(100)∣GaAs(100) and Fe(100)∣ZnSe(100) structures. It is shown that Fe wave functions of different symmetry near Fermi energy decay differently in the GaAs and ZnSe.
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