Bulk and Surface Properties of Metals.
Abstract
The authors have calculated the energy bands of VO2 in both the metallic and semiconducting phases demonstrating that the metal-insulator transition can be understood in simple one-electron theory. It is demonstrated that if one takes the proper combination of the degenerate wave functions of the star of vector k, the orbital symmetry rules for chemisorption can always be satisfied. The gradient term of the Kohn-Sham exchange is derived plus correlation potential showing that Sham's result for exchange alone was incorrect. A hydrodynamic solution of the Boltzmann equation for surface plasmons was obtained. Using a new method the energy bands and charge density for a (100) lithium film has been calculated and a method for obtaining nearly self consistent potentials in metal films is developed. This potential was used for the calculation of surface states in the (100), (110) and (111) faces of aluminum. (Modified author abstract)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1974
- Accession Number
- AD0776018
Entities
People
- Leonard Kleinman
Organizations
- University of Texas at Austin