Hartree-Fock energies for NaF6 cluster simulations of Na hole states in the NaF crystal

Journal Article · Sat Aug 15 00:00:00 EDT 1987 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.36.3469· OSTI ID:6297069

Green, T A; Jennison, D R; Melius, C F; Binkley, S J

In order to provide ab initio wave functions for the evaluation of intra- and interatomic Auger rates in the NaF crystal, new open-shell restricted Hartree-Fock calculations have been performed for several Na hole states of an (NaF6)/sup 5-/ cluster embedded in a cubic array of point ions. The basis sets are described and the self-consistent-field ionization energies E/sub SCF/ are compared with values available from the literature. It is noted that appreciable valence electron charge is transferred between the F and Na atoms upon Na hole creation.

• Research Organization: Sandia National Laboratories, Albuquerque, New Mexico 87185
• DOE Contract Number: AC04-76DP00789
• OSTI ID: 6297069
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 36:6; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
ALKALI METAL COMPOUNDS
AUGER EFFECT
CHARGE EXCHANGE
CRYSTALS
ELECTRONIC STRUCTURE
FLUORIDES
FLUORINE COMPOUNDS
FUNCTIONS
HALIDES
HALOGEN COMPOUNDS
HARTREE-FOCK METHOD
HOLES
IONIZATION POTENTIAL
SELF-CONSISTENT FIELD
SIMULATION
SODIUM COMPOUNDS
SODIUM FLUORIDES
SOLID CLUSTERS
VALENCE
WAVE FUNCTIONS