Selfconsistent band theory of the Fermisurface, optical, and photoemission properties of copper
Abstract
A twoparameter selfconsistent theory of the electronic structure of copper is presented. The first parameter, the exchange coefficient α appearing in Slater's Xα theory, is adjusted so that the groundstate energy bands generate the measured Fermi surface. The second parameter, the electronelectron contribution to the effective electron mass m^{*} appearing in the ShamKohn localdensity theory of excitations, is adjusted to opticalabsorption data. The theory treats all electrons identically and provides a more accurate unified interpretation of Fermisurface, opticalabsorption, and photoemission data than previously obtained. We show that the transition probabilities (momentum matrix elements), while their inclusion is necessary for a convincing description of ɛ_{2}(ω), can for the most part be assumed constant in the calculation of photoemission spectra. Comparison with the Chodorow potential shows that it gives excellent results for the d bands, but leads to excitedstate energies which are approximately 7% too low. A detailed description is given of our computational procedures, including the generation of momentum matrix elements, k>.p> extrapolation, k>space integration procedures and convergence tests, as well as our procedure for constructing photoemission energy distributions.
 Publication:

Physical Review B
 Pub Date:
 February 1975
 DOI:
 10.1103/PhysRevB.11.1522
 Bibcode:
 1975PhRvB..11.1522J