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

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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).

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Authors and Affiliations

  1. Department of Physics and Astronomy, Northwestern University, Evanston, IL, 60201, USA

    Arthur J. Freeman, C. L. Fu & T. Oguchi

Authors
  1. Arthur J. Freeman
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  2. C. L. Fu
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  3. T. Oguchi
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Additional information

Supported by the Office of Naval Research and the National Science Foundation.

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Freeman, A.J., Fu, C.L. & Oguchi, T. Structural, Electronic, and Magnetic Properties of Surfaces, Interfaces, and Superlattices. MRS Online Proceedings Library 63, 1–6 (1985). https://doi.org/10.1557/PROC-63-1

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  • DOI: https://doi.org/10.1557/PROC-63-1

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