Equation of state and Raman-active E2g lattice phonon in phases I, II, and III of solid hydrogen and deuterium

Yu. A. Freiman, Alexei Grechnev, S. M. Tretyak, Alexander F. Goncharov, and Russell J. Hemley
Phys. Rev. B 86, 014111 – Published 24 July 2012

Abstract

We present results of lattice dynamics calculations of the P-V equation of state and the pressure dependence of the Raman-active E2g lattice phonon for p-H2 and o-D2 in a wide pressure range up to 2 Mbars using our recently developed semiempirical many-body potential, and density-functional theory (DFT). Comparison with the existing body of experimental and theoretical results showed that the employed many-body potential is a reliable basis for high-precision calculations for phases I and II. For phase III it still works satisfactorily but the use of the DFT is preferable. The decomposition of the total energy and pressure into contributions from pair forces, three-body forces, and zero-point motion is presented.

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  • Received 30 March 2012

DOI:https://doi.org/10.1103/PhysRevB.86.014111

©2012 American Physical Society

Authors & Affiliations

Yu. A. Freiman1, Alexei Grechnev1, S. M. Tretyak1, Alexander F. Goncharov2, and Russell J. Hemley2

  • 1B.Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine, 47 Lenin Avenue, Kharkov 61103, Ukraine
  • 2Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015, USA

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Issue

Vol. 86, Iss. 1 — 1 July 2012

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