Total energies in Se. I. The trigonal crystal

David Vanderbilt and J. D. Joannopoulos
Phys. Rev. B 27, 6296 – Published 15 May 1983
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Abstract

The equilibrium crystal structure (lattice constants and chain radius) of trigonal selenium, a molecular crystal, are determined by minimizing the total energy, as calculated in the local-density and frozen-core approximations. The cohesive energy and Γ1(A1) phonon frequency are also computed. Comparison with experiment shows excellent agreement for intrachain properties, and satisfactory agreement for interchain properties. This indicates that ab initio local-density total-energy calculations are viable for the case of molecular crystals.

  • Received 7 September 1982

DOI:https://doi.org/10.1103/PhysRevB.27.6296

©1983 American Physical Society

Authors & Affiliations

David Vanderbilt

  • Department of Physics, University of California at Berkeley, Berkeley, California 94720

J. D. Joannopoulos

  • Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

See Also

Total energies in Se. II. Vacancy in the crystal

David Vanderbilt and J. D. Joannopoulos
Phys. Rev. B 27, 6302 (1983)

Total energies in Se. III. Defects in the glass

David Vanderbilt and J. D. Joannopoulos
Phys. Rev. B 27, 6311 (1983)

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Vol. 27, Iss. 10 — 15 May 1983

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