T-MATRIX APPROACH TO ELECTRON DISTRIBUTION IN CRYSTALS
The wave functions for valence or conduction electrons are given in the form proposed by Phillips and Kleinmran. The wave equation for the smooth part of the electron wave functions is rewritten as an integral eiluation that is solved by using the t-matrix formalism. The smooth part of the wave function is then given by a plane wave plus waves arising from electron scattering by the effective potential of the crystal which might contain point imperfections. Approximate expressions for the wave functions, density andd energy of the valence electroms and the self-consistent crystal potential are given. Numerical results obtained for the Fourier coefficients of the valence electron charge density in diamond exhibit covalent bonding anrd are in good agreement with experimental results. (auth)
- Research Organization:
- Illinois. Univ., Urbana
- NSA Number:
- NSA-17-041544
- OSTI ID:
- 4628645
- Report Number(s):
- CONF-23-20
- Country of Publication:
- United States
- Language:
- English
Similar Records
DIELECTRIC SCREENING AND SELF-CONSISTENT CRYSTAL FIELDS. Technical Report No. 5
Bond functions in calculating x-ray structure factors for diamond-structure crystals
Density-matrix refinement for molecular crystals
Technical Report
·
Thu Jun 01 00:00:00 EDT 1961
·
OSTI ID:4833428
Bond functions in calculating x-ray structure factors for diamond-structure crystals
Journal Article
·
Sun May 01 00:00:00 EDT 1988
· J. Struct. Chem. (Engl. Transl.); (United States)
·
OSTI ID:5959123
Density-matrix refinement for molecular crystals
Journal Article
·
Mon Mar 14 23:00:00 EST 1994
· Physical Review, B: Condensed Matter; (United States)
·
OSTI ID:5091350