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Pseudopotential Calculations of Structural Properties of Solids

Published online by Cambridge University Press:  25 February 2011

Marvin L. Cohen
Marvin L. Cohen*
Affiliation:
Department of Physics, University of California, and Materials and Molecular, Research Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720
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Abstract

Through the development of a total energy pseudopotential approach, it has become possible to compute structural, electronic, and vibrational properties of solids using only the atomic numbers and atomic masses of the constituent atoms as input. The method has been applied to semiconductors, insulators, and metals; and agreement with experiment for most properties is usually within a few percent.

Applications include the determination of lattice constants for specific structural phases, properties of structural phase transitions, cohesive energies, bulk moduli, lattice vibrational spectra, electron-lattice interaction parameters, and electronic and superconducting properties. A recent example is the prediction of superconductivity in highly condensed hexagonal silicon which was subsequently found experimentally.

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 63: Symposium R – Computer-Based Microscopic Description of the Structure and Properties of Materials , 1985 , 107
Copyright
Copyright © Materials Research Society 1986

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References

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