Pseudopotentials and total energy calculations: applications to crystal stability, vibrational properties, phase transformations, and surface structures

Conference · Sun Jul 01 04:00:00 EDT 1984

OSTI ID:5982105

Louie, S G

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 constitutent 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. 111 references, 32 figures, 17 tables.

• Research Organization: Lawrence Berkeley Lab., CA (USA)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 5982105
• Report Number(s): LBL-18941; CONF-8407114-1; ON: DE85007657
• Country of Publication: United States
• Language: English

Related Subjects

656000* -- Condensed Matter Physics
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CHEMICAL REACTIONS
CHEMISORPTION
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ENERGY
INTERFACES
PHASE TRANSFORMATIONS
POTENTIALS
SEPARATION PROCESSES
SOLIDS
SORPTION
SURFACES