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

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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The Electronic Structure of Grain Boundaries in NB

MRS Proceedings ◽

10.1557/proc-209-131 ◽

1990 ◽

Vol 209 ◽

Author(s):

Erik C. Sowa ◽

A. Gonis ◽

X. -G. Zhang

Keyword(s):

Electronic Structure ◽

Grain Boundary ◽

Grain Boundaries ◽

Multiple Scattering ◽

First Principles ◽

Scattering Theory ◽

Real Space ◽

First Principles Calculations ◽

Densities Of States ◽

Local Densities

ABSTRACTWe present first-principles calculations of the electronic structure of Nb grain boundaries. These are the first such calculations for a bcc metal using the real-space multiple-scattering theory (RSMST). Local densities of states near a Σ5 twist grain boundary are compared to those for bulk Nb.

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The Real-Space Multiple-Scattering Theory: A First-Principles Method for the Computation of the Electronic Structure of Extended Defects

Equilibrium Structure and Properties of Surfaces and Interfaces ◽

10.1007/978-1-4615-3394-8_22 ◽

1992 ◽

pp. 361-365

Author(s):

Erik C. Sowa ◽

A. Gonis ◽

X.-G. Zhang

Keyword(s):

Electronic Structure ◽

Multiple Scattering ◽

First Principles ◽

Scattering Theory ◽

Real Space ◽

Extended Defects ◽

Multiple Scattering Theory ◽

The Real ◽

First Principles Method

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Real-space multiple-scattering theory and the electronic structure of systems with full or reduced symmetry

Physical Review B ◽

10.1103/physrevb.40.3694 ◽

1989 ◽

Vol 40 (6) ◽

pp. 3694-3710 ◽

Cited By ~ 29

Author(s):

X.-G. Zhang ◽

A. Gonis ◽

James M. MacLaren

Keyword(s):

Electronic Structure ◽

Multiple Scattering ◽

Scattering Theory ◽

Real Space ◽

Multiple Scattering Theory

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New, real-space, multiple-scattering-theory method for the determination of electronic structure

Physical Review Letters ◽

10.1103/physrevlett.62.1161 ◽

1989 ◽

Vol 62 (10) ◽

pp. 1161-1164 ◽

Cited By ~ 31

Author(s):

X.-G. Zhang ◽

A. Gonis

Keyword(s):

Electronic Structure ◽

Multiple Scattering ◽

Scattering Theory ◽

Real Space ◽

Theory Method ◽

Multiple Scattering Theory

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Real-Space Multiple Scattering Theory Method: Formalism and Applications

MRS Proceedings ◽

10.1557/proc-253-393 ◽

1991 ◽

Vol 253 ◽

Author(s):

X.-G. Zhang

Keyword(s):

Angular Momentum ◽

Multiple Scattering ◽

Scattering Theory ◽

Infinite System ◽

Layered Structures ◽

Real Space ◽

Extended Defects ◽

Multiple Scattering Theory ◽

Convergence Behavior ◽

Consistent Equation

ABSTRACTDifferent forms of the real-space multiple scattering theory (RS-MST) formalism are compared in order to understand its convergence behavior with respect to truncation in the angular momentum expansions. In particular the so-called “folding method” or (1,n) mode is considered, in which the renormalized t-matrix T of the semi-infinite system has the dimension of n (n > 1) repeating units and the self-consistent equation for T is constructed by adding and contracting one such unit. It has been demonstrated in previous studies of layered structures that the folding method converges rapidly in both angular momentum (L) and site (n) indices and yields accurate results. The convergence behavior is an important factor to be considered in applying the various forms of the RS-MST method to layered structures as well as other systems with extended defects.

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