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Pseudopotentials and Total Energy Calculations: Applications to Crystal Stability, Vibrational Properties, Phase Transformations, and Surface Structures

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Electronic Structure, Dynamics, and Quantum Structural Properties of Condensed Matter

Abstract

A review of the applications of the pseudopotential method and total energy techniques to the electronic and structural properties of solids is presented. With this approach, it has recently become possible to determine with accuracy crystal structures, lattice constants, bulk moduli, shear moduli, cohesive energies, phonon spectra, solid-solid phase transformations, and other static and dynamical properties of solids. The only inputs to these calculations, which are performed either with plane wave or LCAO bases, are the atomic numbers and masses of the constituent atoms. Calculations have also been carried out to study the atomic and electronic structure of surfaces, chemisorption systems, and interfaces. Results for several selected systems including the covalent semiconductors and insulators and the transition metals are discussed. The review is not exhaustive but focuses on specific prototype systems to illustrate recent progress.

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Authors and Affiliations

  1. Department of Physics, University of California, Berkeley, CA, 94720, USA

    Steven G. Louie

  2. Lawrence Berkeley Laboratory, Berkeley, CA, 94720, USA

    Steven G. Louie

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  1. Steven G. Louie
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Editors and Affiliations

  1. University of Antwerp, Antwerp, Belgium

    Jozef T. Devreese  & Piet Van Camp  & 

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Louie, S.G. (1985). Pseudopotentials and Total Energy Calculations: Applications to Crystal Stability, Vibrational Properties, Phase Transformations, and Surface Structures. In: Devreese, J.T., Van Camp, P. (eds) Electronic Structure, Dynamics, and Quantum Structural Properties of Condensed Matter. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-0899-8_8

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  • DOI: https://doi.org/10.1007/978-1-4757-0899-8_8

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