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Dresden 2003 – wissenschaftliches Programm

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M: Metallphysik

M 12: Grenzfl
ächen II

M 12.4: Vortrag

Montag, 24. März 2003, 12:30–12:45, IFW D

A low-energy interface in anatase — •Sibylle Gemming1, Michael Schreiber1,2, and Nicola Hill31Institut für Physik, Technische Universität, D-09107 Chemnitz — 2School of Engineering and Science, International University Bremen, D-28725 Bremen — 3Materials Research Laboratory, UC Santa Barbara, Santa Barbara CA 93106, U.S.A.

A low-energy grain boundary in anatase is studied by density functional band structure calculations employing norm-conserving pseudopotentials and plane waves [1]. The structure of the Σ 5(110) grain boundary in pure anatase exhibits close structural and electronic similarity to the pure bulk anatase crystal. Yet, the grain boundary acts as a sink for dopant atoms, such as Co. This result confirms experimental findings that low amounts of Co can be accomodated in anatase polycrystals without the formation of a second phase such as the ilmenite-type CoTiO3. The local coordination environment of Co atoms at the grain boundary is roughly the same as the coordination of Co in CoTiO3, hence, optical or electronic spectra exhibit a similarity with CoTiO3 reference data. [1] The ABINIT code is a common project of the Universite Catholique de Louvain, Corning Inc., and other contributors (URI http://www.abinit.org).

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