Compressibility of the high-pressure rocksalt phase of ZnO
Document Type
Article
Publication Date
1-1-1998
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 (Formula presented) phase of ZnO. Synchrotron-radiation x-ray powder-diffraction data are obtained from 0 to 30 GPa. Static simulations of the (Formula presented) 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 (Formula presented) 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 (Formula presented) Overall, our results show that the (Formula presented) phase is slightly more compressible than previously reported. © 1998 The American Physical Society.
Publication Title
Physical Review B - Condensed Matter and Materials Physics
Recommended Citation
Recio, J.,
Blanco, M.,
Luaña, V.,
&
Pandey, R.
(1998).
Compressibility of the high-pressure rocksalt phase of ZnO.
Physical Review B - Condensed Matter and Materials Physics,
58(14), 8949-8954.
http://doi.org/10.1103/PhysRevB.58.8949
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10026
