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Ab-Initio Calculations of Density of States for Ti-Oxide

Published online by Cambridge University Press:  02 July 2020

G. Duscher ,
S. Köstlmeier ,
B. Meyer ,
C. Elsässer  and
N. Browning
G. Duscher
Affiliation:
University of Illinois in Chicago, Dep. of Physics, 845 W. Taylor Str., Chicago, IL60607-7059 Oak Ridge National Laboratory, Solid State Devision, PO Box 2008, Oak Ridge, TN37831-6031
S. Köstlmeier
Affiliation:
MPI für Metallforschung, Seestraẞe 92, 70174Stuttgart, Germany
B. Meyer
Affiliation:
MPI für Metallforschung, Heisenbergstr. 1, 70506Stuttgart, Germany
C. Elsässer
Affiliation:
MPI für Metallforschung, Seestraẞe 92, 70174Stuttgart, Germany
N. Browning
Affiliation:
University of Illinois in Chicago, Dep. of Physics, 845 W. Taylor Str., Chicago, IL60607-7059
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Extract

Electron energy-loss spectroscopy (EELS) has been shown to be a powerful tool to determine not only the chemistry, but also the electronic and atomic structure at grain boundaries by analysing the energy-loss near-edge structure (ELNES). However, as the experimental ability to obtain quality spectra from interfaces with high-spatial resolution is relatively new, the interpretation of ELNES has been mostly qualitative. Here we discuss the ability of ab-initio density of state calculations to perform detailed quantitative analysis at interfaces.

In this methodology, ignoring any multiparticle effects such as excitons, the ELNES can be described as the symmetry projected density of states (DOS) and a matrix element varying slowly with energy. The calculated DOS, which best reproduce the experimental ELNES, are obtained using density functional theory (DFT) in the local density approximation (LDA) (i.e.: Weng et al.). Traditionally, because a high number of atoms (> 60) is needed to reproduce the periodicity of interface structures, more approximate methods such as the real-space multiple scattering method3 and its equivalent in reciprocal space (KKR-method) were used.

Type
Analytical Electron Microscopy
Information
Microscopy and Microanalysis , Volume 3 , Issue S2: Proceedings: Microscopy & Microanalysis '97, Microscopy Society of America 55th Annual Meeting, Microbeam Analysis Society 31st Annual Meeting, Histochemical Society 48th Annual Meeting, Cleveland, Ohio, August 10-14, 1997 , August 1997 , pp. 961 - 962
Copyright
Copyright © Microscopy Society of America 1997

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References

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8.This research was supported in part by DOE, under grant no. 96ER45610 with UIC and contract DE-AC05-96OR22464 with LMER Corp., and by an appointment to ORNL Postdoctoral Research Program administered by ORISE.Google Scholar