ABSTRACT
Materials exhibiting a high degree of spin polarization in electron transport are in demand for applications in spintronics-an emerging technology utilizing a spin degree of freedom in electronic devices. Room-temperature half-metals are considered ideal candidates, as they behave as an insulator for one spin channel and as a conductor for the other spin channel. In addition, for nano-size devices, one has to take into account possible modification of electronic structure in thin-film geometry, due to the potential presence of surface/interface states. It has been shown that typically these states have a detrimental impact on half-metallicity, i.e. their presence results in reduced spin-polarization. Here, we employ density functional calculations to explore an inverse Heusler compound, Ti2MnAl0.5Sn0.5, which exhibits half-metallic electronic structure in bulk geometry. In particular, this material behaves as a regular metal for majority-spin, and as a semiconductor for minority-spin states. We show that in thin-film geometry, the type of termination surface has a decisive effect on half-metallicity of this material. In particular, we analyze six possible termination configurations, and show that for four of them, energy states emerge in the minority-spin band gap, significantly reducing the spin polarization of Ti2MnAl0.5Sn0.5. At the same time, our calculations indicate that two termination surfaces preserve half-metallic properties of this material. This result is somewhat unexpected, as most of the available literature reports reduction of the spin-polarization due to the presence of surface states. Thus, our results show that a judicious choice of the termination surface may be a crucial factor in nano-device applications, where highly spin-polarized current is needed.