Self-consistency in calculations of the electronic band structure and the lattice dynamics of metals

Calculations of the electronic band structure of metals have been performed using the Shaw optimized model potential (1968). The parameters defining the potential have been evaluated specifically for this work without using the tables of Shaw, and this has permitted iteration back through the evaluation of the parameters. In this way a self-consistency has been imposed between parts of the theory previously linked only through parameterization. The vibrational excitations are also computed with the same potentials and with the effective mass deduced from the band structure calculations thus providing electron properties and vibrational properties corresponding to the same model. In most cases this procedure produced results in reasonable agreement with other theories for the band structure. For the vibrational properties however a large increase in the effective mass m* was necessary to reconcile the model with experiment. Results are presented in detail for potassium, tin and antimony.