Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen

Ivo Souza, Richard M. Martin, Nicola Marzari, Xinyuan Zhao, and David Vanderbilt
Phys. Rev. B 62, 15505 – Published 15 December 2000
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Abstract

We have constructed maximally localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from local-density approximation and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with two paired protons, defining a “Wannier molecule.” The sum of the dipole moments of these “molecules” always gives the correct macroscopic polarization, even under strong compression, when the overlap between nearby Wannier functions becomes significant. We find that at megabar pressures the contributions to the dipoles arising from the overlapping tails of the Wannier functions are very large. The strong vibron infrared absorption experimentally observed in phase III, above 150GPa, is analyzed in terms of the vibron-induced fluctuations of the Wannier dipoles. We decompose these fluctuations into “static” and “dynamical” contributions, and find that at such high densities the latter term, which increases much more steeply with pressure, is dominant.

  • Received 28 July 2000

DOI:https://doi.org/10.1103/PhysRevB.62.15505

©2000 American Physical Society

Authors & Affiliations

Ivo Souza1,*, Richard M. Martin1, Nicola Marzari2, Xinyuan Zhao3, and David Vanderbilt3

  • 1Department of Physics and Materials Research Laboratory, University of Illinois, Urbana, Illinois 61801
  • 2Department of Chemistry, Princeton University, Princeton, New Jersey 08544-1009
  • 3Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-0849

  • *Present address: Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-0849.

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Vol. 62, Iss. 23 — 15 December 2000

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