Compressibility of the high-pressure rocksalt phase of ZnO

J. M. Recio, M. A. Blanco, V. Luaña, Ravindra Pandey, L. Gerward, and J. Staun Olsen
Phys. Rev. B 58, 8949 – Published 1 October 1998
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Abstract

We report the results of a combined experimental and theoretical investigation on the stability and the volume behavior under hydrostatic pressure of the rocksalt (B1) phase of ZnO. Synchrotron-radiation x-ray powder-diffraction data are obtained from 0 to 30 GPa. Static simulations of the ZnOB1 phase are performed using the ab initio perturbed ion method and the local and nonlocal approximations to the density-functional theory. After the pressure induced transition from the wurtzite phase, we have found that a large fraction of the B1 high-pressure phase is retained when pressure is released. The metastability of this ZnO polymorph is confirmed through the theoretical evaluation of the Hessian eigenvalues of a nine-parameter potential energy surface. This allows us to treat the experimental and theoretical pressure-volume data on an equal basis. In both cases, we have obtained values of the bulk modulus in the range of 160–194 GPa. For its zero-pressure first derivative, the experimental and theoretical data yield a value of 4.4±1.0. Overall, our results show that the ZnOB1 phase is slightly more compressible than previously reported.

  • Received 13 March 1998

DOI:https://doi.org/10.1103/PhysRevB.58.8949

©1998 American Physical Society

Authors & Affiliations

J. M. Recio, M. A. Blanco, and V. Luaña

  • Departamento de Química Física y Analítica, Universidad de Oviedo, 33006-Oviedo, Spain

Ravindra Pandey

  • Department of Physics, Michigan Technological University, Houghton, Michigan 49931

L. Gerward

  • Physics Department, Technical University of Denmark, Building 307, DK-2800 Lyngby, Denmark

J. Staun Olsen

  • Niels Bohr Institute, Oersted Laboratory, University of Copenhagen, DK-2100 Copenhagen, Denmark

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Vol. 58, Iss. 14 — 1 October 1998

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