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Abstract: The structural and electronic properties of Pt monolayer adsorption on both PbO and TiO2 terminations of PbTiO3(100) surface have been investigated by first-principles projector-augmented wave calculations with slab models. It is found that Pt monolayer prefers to bind on PbO site of PbO termination and on O site of TiO2 termination. The main impetus for the stability of these preferred binding sites is the close proximity of Pt atoms to O atoms. In addition, strong interaction between Pt atom and the first layer O atom is observed and the hybridization between Pt 5d orbital and the O 2p orbital is found. Moreover, the coordination number dominates the position of the DOS curve while the hybridization mainly influences the shape of the DOS and results in new peaks. [Copyright &y& Elsevier]

Abstract: Using the first-principles projector augmented wave potential within the generalized gradient approximation, we investigate the magnetic and electronic properties in the bulk and (001) surface of the Heusler alloy Ti2MnAl with Hg2CuTi-type. For the bulk, our calculations indicate that the Heusler alloy Ti2MnAl exhibits antiferromagnetic half-metallicity at the equilibrium lattice constant. Owing to the surface effects, the half-metallicity which can be observed in bulk is destroyed in five terminations. The high spin polarization only maintains in TiMn-termination. Through further studies on the atomic magnetic moments, we find that the moment of surface Ti1 is enhanced obviously, as well as the absolute value of surface Mn atomic moment. [Copyright &y& Elsevier]

Abstract: Within density function theory under the generalized gradient approximation, for ideal Co2MnSi/GaAs (001) and (110) multilayer structures, the CoSi–AsGa interfaces are found to be half-metallic. While the most stable (110) CoSi–GeGe interface, for the ideal Co2MnSi/Ge multilayer systems, is near half-metallic. Given the atomic disorder in the Co2MnSi/GaAs (001) ((110)) multilayer systems with the CoSi–AsGa interface, Co anti-site defect is more readily presented at the (001) ((110)) interface. These results show that the low tunneling magnetoresistance ratio or spin injection measured in Co2MnSi/GaAs (001) (or (110)) tunnel junction in some experiments may be relevant to the interfaced Co anti-site defect as well as interfacial structure. [Copyright &y& Elsevier]