The total electronic band structure energy for 29 elements
The total electronic band structure energy is calculated for 29 elements by the method of the screened model potential of Heine & Abarenkov (1964). The division of the total energy of a metal into free electron, band structure, and electrostatic parts follows the method initiated by Harrison (1963) for the calculation of atomic properties. By drawing an analogy with the procedure introduced by Cochran (1963) for the experimental determination of the electronic contribution to phonon spectra of metals, we arrive at a more convenient expression for the total band structure energy in a form applicable to the determination of atomic properties, phonon spectra, general interatomic forces, and possibly liquid metal properties. Numerical results are compared with those derived from experiment and from the o. p. w. pseudopotential method.
Re-evaluation of experimental measurements for the validation of electronic band structure calculations for LiFePO4 and FePO4
