Interatomic Auger rates for the sodium fluoride crystal

Journal Article · Thu Oct 15 04:00:00 EDT 1987 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.36.6112· OSTI ID:6146321

Green, T A; Jennison, D R

Interatomic Auger rates for the NaF crystal are calculated for initial 1s, 2s, and 2p holes in the Na/sup +/ ion. The crystal is simulated by a (NaF/sub 6/)/sup 5-/ cluster embedded in a large number of point ions, and the one-electron orbitals are obtained from restricted Hartree-Fock calculations of the initial state. The continuum-electron orbital is obtained from the Coulomb potential for a spherically averaged superposition of atomic charge densities for the initial state, and exchange is treated by the method of Riley and Truhlar. The continuum orbital is orthogonalized to the occupied molecular orbitals. The calculated Na(KLL) rate is about 20% greater than the experimental value. The calculated interatomic Auger widths for the transitions Na(1s)Na(2p)F(2p), Na(2s)Na(2p)F(2p), and Na(2p)F(2p)F(2p)' (following the notation of J. A. D. Matthew and Y. Komninos, Surf. Sci. 53, 716 (1975)) are 0.001 73, 0.641, and 0.153 eV, respectively. For comparison, the width of the Na(KLL) Auger transition is close to 0.26 eV. All three interatomic transitions have been identified by Citrin, Rowe, and Christman. Widths for the transitions Na(1s)Na(2p)F(2p) and Na(2p)F(2p)F(2p)' can be inferred from experimental data. Theory and experiment agree to within 50%. This represents a considerable improvement over previous theoretical treatments.

• Research Organization: Sandia National Laboratories, P.O. Box 5800, Albuquerque, New Mexico 87185-5800
• DOE Contract Number: AC04-76DP00789
• OSTI ID: 6146321
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 36:11; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
ALKALI METAL COMPOUNDS
AUGER EFFECT
CHARGED PARTICLES
COULOMB FIELD
CRYSTALS
ELECTRIC FIELDS
ENERGY LEVELS
EXCHANGE INTERACTIONS
FLUORIDES
FLUORINE COMPOUNDS
FUNCTIONS
HALIDES
HALOGEN COMPOUNDS
HARTREE-FOCK METHOD
HOLES
INTERACTIONS
ION PAIRS
IONS
P STATES
S STATES
SODIUM COMPOUNDS
SODIUM FLUORIDES
SODIUM IONS
WAVE FUNCTIONS