화학공학소재연구정보센터
Thin Solid Films, Vol.531, 266-270, 2013
First-principle study of half-metallicity at the TiPo (001) surface and the TiPo/CdTe (001) interface
First-principle calculations for the electronic and magnetic properties of the TiPo (001) surfaces and the interfaces with CdTe (001) substrate are reported here. It is shown that the half-metallicity confirmed in the bulk TiPo is preserved at both Ti- and Po-terminated (001) surfaces, while for the interface of TiPo/CdTe (001) only one interfacial shape shows half-metallicity. We also disclose that the atomic magnetic moments of the (001) surface and subsurface are greatly different from the bulk values. By computing the surface energy, we find that the Po-terminated (001) surface is more stable than the Ti-terminated (111) one. Moreover, by calculating the interface adhesion energies, we evaluate the interfacial adhesive strength for all the possible configurations of the TiPo/CdTe (001) interface. (C) 2013 Elsevier B.V. All rights reserved.