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The Real-Space Multiple-Scattering Theory and the Electronic Structure of Grain Boundaries.

Published online by Cambridge University Press:  15 February 2011

Erik C. Sowa ,
A. Gonis  and
X. -G. Zhang
Erik C. Sowa
Affiliation:
Lawrence Livermore National Laboratory, L356, Livermore, CA 94551
A. Gonis
Affiliation:
Lawrence Livermore National Laboratory, L356, Livermore, CA 94551
X. -G. Zhang
Affiliation:
Lawrence Berkeley Laboratory, Berkeley, CA 94720
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Abstract

We describe the recently developed real-space multiple-scattering theory (RSMST), which is designed for performing first-principles electronic-structure calculations of extended defects, such as surfaces and interfaces including atomic relaxations and with or without impurities, without using artificial periodic boundary conditions. We present the results of non-charge-selfconsistent RSMST calculations of the local electronic densities of states at twist and tilt grain boundaries in fcc Cu and bcc Nb, and report on progress towards the implementation of charge self-consistency and total-energy capabilities.

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