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

Erik C Sowa,X -G Zhang,A Gonis

doi:10.1557/proc-229-129

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

Erik C Sowa, X -G Zhang + Show 1 more

https://doi.org/10.1557/proc-229-129

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Journal: MRS Online Proceedings Library	Publication Date: Jan 1, 1991
Citations: 1

Affiliation: Lawrence Livermore National Laboratory, Lawrence Berkeley National Laboratory

#Real-space Multiple-scattering Theory #Electronic Structure Of Grain Boundaries + Show 8 more

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Abstract

AbstractWe 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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