Hartree-Fock density of states for extended systems

Hendrik J. Monkhorst
Phys. Rev. B 20, 1504 – Published 15 August 1979
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Abstract

The density of states (DOS) of extended systems, calculated at the rigorous Hartree-Fock (HF) level, can have a number of unphysical features. It is shown analytically that in partially filled band systems (crystals, thin films, polymers) the HF DOS vanishes at the Fermi energy, regardless of Fermi-surface shape. HF DOS will also vanish, in the (rare) event that an equienergetic surface S for an energy different from the Fermi energy coincides with the Fermi surface SF. Additional features such as shoulders, peaks, or near gaps can occur at energies with surfaces S close to SF. No HF-related zero DOS arises in filled-band extended systems. Published HF DOS are discussed. A detailed summary of expressions for crystal HF matrix elements in momentum representation is given. Their modification for thin films and polymers is indicated.

  • Received 12 December 1978

DOI:https://doi.org/10.1103/PhysRevB.20.1504

©1979 American Physical Society

Authors & Affiliations

Hendrik J. Monkhorst*

  • Department of Physics, University of Utah, Salt Lake City, Utah 84112

  • *Present address: Dept. of Physics and Astronomy, Univ. of Florida, Gainesville, Fla. 32611.

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Issue

Vol. 20, Iss. 4 — 15 August 1979

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