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Beryllium-hydrogen ultrathin films. I. Metallic behavior of the BeH2 monolayer

J. Z. Wu and S. B. Trickey

J. C. Boettger

  • Quantum Theory Project, Department of Physics and Department of Chemistry, University of Florida, Gainesville, Florida 32611

  • Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545

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Phys. Rev. B 42, 1663 – Published 15 July, 1990

DOI: https://doi.org/10.1103/PhysRevB.42.1663

Abstract

Equilibrium lattice parameters, total energies, the in-plane energy second derivative, and Kohn-Sham energy bands for the BeH2 1-layer are determined by all-electron, full-potential, local-density-functional calculations. The BeH2 1-layer is predicted to be metallic, in contrast with a previous Hartree-Fock calculation which predicted large-gap insulating behavior. By direct calculation, this disparity is traced to basis-set restrictions in the Hartree-Fock calculation that drive the highly localized Be surface state into the conduction band. The minimum-energy lattice constant as (i.e., the square edge that is twice the Be-H distance) for the BeH2 1-layer is 5.51 a.u. The calculated H-H distance is 3.90 a.u., lower than Switendick’s empirical criterion (3.97 a.u.) for stable metal hydrides but still well above the 3.40 a.u. involved in Overhauser’s conjecture about superconductivity in LiBeH3.

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See Also

Beryllium-hydrogen ultrathin films. II. Ground-state properties of the dilayer

J. Z. Wu, S. B. Trickey, and J. C. Boettger
Phys. Rev. B 42, 1668 (1990)

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Phys. Rev. B 42, 1663– Published 15 July, 1990
  • Received 26 February 1990

© 1990 American Physical Society

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