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Structural, Electronic, and Magnetic Properties of Surfaces, Interfaces, and Superlattices

Published online by Cambridge University Press:  25 February 2011

Arthur J. Freeman ,
C. L. Fu  and
T. Oguchi
Arthur J. Freeman
Affiliation:
Department of Physics and Astronomy, Northwestern University, Evanston, IL 60201
C. L. Fu
Affiliation:
Department of Physics and Astronomy, Northwestern University, Evanston, IL 60201
T. Oguchi
Affiliation:
Department of Physics and Astronomy, Northwestern University, Evanston, IL 60201
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Abstract

Advances in all-electron local density functional theory approaches to complex materials structure and properties made possible by the implementation of new computational/theoretical algorithms on supercomputers are exemplified in our full potential linearized augmented plane wave (FLAPW) method. In this total energy self-consistent approach, high numerical stability and precision (to 10 in the total energy) have been demonstrated in a study of the relaxation and reconstruction of transition metal surfaces. Here we demonstrate the predictive power of this method for describing the structural, magnetic and electronic properties of several systems (surfaces, overlayers, sandwiches, and superlattices).

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 63: Symposium R – Computer-Based Microscopic Description of the Structure and Properties of Materials , 1985 , 1
Copyright
Copyright © Materials Research Society 1986

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References

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