Proceedings of the Royal Society of London A Mathematical and Physical Sciences · 1966 · 78 citations · 1 references
Natural SciencesChemistryPhysicsCondensed Matter PhysicsMetallic MaterialsSolid State PhysicsAb Initio MethodsElectronic Band StructureElectronic StructureElectronic Structure Of SolidsInteratomic PotentialsMetalsBand Structure CalculationBand Structure ComputationBand TheoryElectronic Band TheoryElectronic Structure AnalysisElectronic Structure DeterminationFirst-principles Electronic StructurePseudopotential Models
Abstract 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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Non-local dielectric screening in metals
A. O. E. Animalu · Philosophical magazine · 1965 · 260 citations