The Total Electronic Band Structure Energy for 29 Elements

Details The Total Electronic Band Structure Energy for 29 Elements The Total Electronic Band Structure Energy for 29 Elements

Oct 1966

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1966rspsa.294..376a&link_type=abstract

Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences, Volume 294, Issue 1438, pp. 376-392

Physics

57

Scientific paper

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.

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