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Phys. Rev. Lett. 96, 035507 (2006) [4 pages]

Lattice Dynamics of MgO at High Pressure: Theory and Experiment

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Subrata Ghose1, Michael Krisch2, Artem R. Oganov3, Alexandre Beraud2, Alexey Bosak2, Revansidha Gulve4, Raghunandan Seelaboyina4, Hexiong Yang4, and Surendra K. Saxena4
1Mineral Physics Group, Box 351310, University of Washington, Seattle, Washington 98195, USA
2European Synchrotron Radiation Facility, Boîte Postale 220, F-38043 Grenoble Cedex, France
3Laboratory of Crystallography, Department of Materials, ETH Zurich, CH-8093 Zurich, Switzerland
4Center for Study of Matter at Extreme Conditions, Florida International University Park, VH-140, Miami, Florida 33199, USA

Received 27 February 2005; published 26 January 2006

The longitudinal acoustic and optical phonon branches along the Γ-X direction of MgO at 35 GPa have been determined by inelastic x-ray scattering using synchrotron radiation and a diamond-anvil cell. The experimentally observed phonon branches are in remarkable agreement with ab initio lattice dynamics results. The derived thermodynamic properties, such as the specific heat CV and the entropy S are in very good accord with values obtained from a thermodynamically assessed data set involving measured data on molar volume, heat capacity at constant pressure, bulk modulus and thermal expansion.

© 2006 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.96.035507
DOI:
10.1103/PhysRevLett.96.035507
PACS:
62.50.+p, 63.20.−e, 78.70.Nx