Static Structure and Dynamical Correlations in High Pressure <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi>H</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow><mi>S</mi></math></span>

Roger Rousseau; Mauro Boero; Marco Bernasconi; Michele Parrinello; Kiyoyuki Terakura

doi:10.1103/PhysRevLett.83.2218

Static Structure and Dynamical Correlations in High Pressure $H_{2} S$

Roger Rousseau, Mauro Boero, Marco Bernasconi, Michele Parrinello, and Kiyoyuki Terakura

Phys. Rev. Lett. 83, 2218 – Published 13 September 1999

Abstract

The structure and dynamics of $H_{2} S$ phase IV is investigated via first-principles calculations. The weakness of the hydrogen bonding allows for slow rotational flipping and large fluctuations of the S atoms around their average positions. The S motion is large and correlated and is responsible for the presence of short S-S bonds that are created and destroyed in a dynamical fashion. Our simulated structure, compatible with experimental scattering data, differs from the previous static models: dynamical correlations in the S positions are essential for a correct description of $H_{2} S$ phase IV.

Received 13 April 1999

DOI:https://doi.org/10.1103/PhysRevLett.83.2218

Authors & Affiliations

Roger Rousseau^1,2, Mauro Boero^1,3, Marco Bernasconi⁴, Michele Parrinello¹, and Kiyoyuki Terakura^5,6,*,†

¹Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany
²Steacie Institute for Molecular Sciences, National Research Council of Canada, 100 Sussex Drive, Ottawa, Ontario, K1A 0R6, Canada
³Joint Research Center for Atom Technology (JRCAT), Angstrom Technology Partnership (ATP), 1-1-4 Higashi, Tsukuba, Ibaraki 305-0046, Japan
⁴Istituto Nazionale per la Fisica della Materia e Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via Emanueli 15, I-20126 Milano, Italy
⁵Joint Research Center for Atom Technology (JRCAT), 1-1-4 Higashi, Tsukuba, Ibaraki 305-0046, Japan
⁶and CREST, Japan Science and Technology Corporation, Kawaguchi, Saitama 332-0012, Japan