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

  • Steven G. Louie

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.

Keywords

Local Density Approximation Cohesive Energy Phonon Frequency Diamond Structure Solid State Comm 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1985

Authors and Affiliations

  • Steven G. Louie
    • 1
    • 2
  1. 1.Department of PhysicsUniversity of CaliforniaBerkeleyUSA
  2. 2.Lawrence Berkeley LaboratoryBerkeleyUSA

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