Theoretical calculations of the electronic and vibrational structure of point defects in ionic crystals

Conference · Thu Jan 01 00:00:00 EST 1981

OSTI ID:6404627

Wood, R F; Wilson, T M

The structure of the Hartree-Fock one-electron equations for simple point defects in ionic crystals are discussed. The importance of polarization effects due to the diffuse nature of the wavefunctions in the relaxed excited states are emphasized, and the usefulness of an effective mass approximation indicated. Several approaches to the calculation of the electronic structure are discussed and evaluated. The connection between electronic structure calculations and phonon perturbations are pointed out through a brief discussion of localized perturbation theory.

• Research Organization: Oak Ridge National Lab., TN (USA); Oklahoma State Univ., Stillwater (USA)
• DOE Contract Number: W-7405-ENG-26
• OSTI ID: 6404627
• Report Number(s): CONF-810573-1(Draft); TRN: 81-010968
• Resource Relation: Conference: International conference on defects in insulating crystals, Riga-Salaspils, USSR, 18 May 1981
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL DEFECTS
ELECTRONIC STRUCTURE
IONIC CRYSTALS
CHARGE DENSITY
CRYSTAL MODELS
HARTREE-FOCK METHOD
THEORETICAL DATA
VIBRATIONAL STATES
WAVE FUNCTIONS
CRYSTAL STRUCTURE
CRYSTALS
DATA
ENERGY LEVELS
EXCITED STATES
FUNCTIONS
INFORMATION
MATHEMATICAL MODELS
NUMERICAL DATA
656000* - Condensed Matter Physics