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Theory

Ab initio study of the high-pressure phases and dynamical properties of ZnAl2O4 and ZnGa2O4

, , &
Pages 573-577 | Received 06 Sep 2009, Published online: 15 Dec 2009
 

Abstract

In this paper, we report ab initio calculations of the vibrational and structural properties of ZnAl2O4 and ZnGa2O4 spinel structures. The calculated vibrational modes at zero pressure, at the Γ point and the complete phonon spectrum of both compounds are presented. Also, we report our findings for the high-pressure structure dependences of spinel and post-spinel structures.

Acknowledgements

A.H.R. and S.L. have been supported by CONACyT Mexico under projects J-59853-F and J-83247-F. P. R.-H. and A.M. acknowledge the financial support of the MICINN of Spain under grant nos. MAT2007-65990-C03-03 and CSD2007-00045. We also thank the computer resources provided by MareNostrum, Spain and CNS, Ipicyt, México.

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