Microscopic characterization of metallic materials by the combination of DV-Xalpha calculation and model experiments.

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Combination of first principles calculations and reliable spectroscopic experiments are strongly required for understanding of atomistic mechanisms for defect/interface processes in metallic materials. Although the importance has been pointed out over many years, intimate collaborative works between experimentalists and theorists have not been made so much. In the present study, detailed analysis of experimental spectra obtained by positron annihilation spectropscopy, electron energy loss spectroscopy, X-ray photoemission spectroscopy, Auger spectroscopy etc.are analyzed in detail by the use of a first principles molecular orbital method using discrete variational Xalpha (DV-Xalpha) code through very intimate collaborative works among the group. Research subjects are shown as follows :1.Atomic and electronic structure of crystalline defects in metals2.Atomic and electronic analysis of grain boundaries in metals by EELS3.Interface structure and properties of Ni-ultrafine particles4.Local structure and properties of metal/semiconductor interface