This article is dedicated to Manuel Cardona.
Lattice dynamics of ZnAl2O4 and ZnGa2O4 under high pressure†
Article first published online: 2 NOV 2010
Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Annalen der Physik
Special Issue: Special Topic Issue “Optical and Vibrational Spectroscopies”
Volume 523, Issue 1-2, pages 157–167, January 2011
How to Cite
López-Moreno, S., Rodríguez-Hernández, P., Muñoz, A., Romero, A.H., Manjón, F.J., Errandonea, D., Rusu, E. and Ursaki, V.V. (2011), Lattice dynamics of ZnAl2O4 and ZnGa2O4 under high pressure. Ann. Phys., 523: 157–167. doi: 10.1002/andp.201000096
- Issue published online: 3 JAN 2011
- Article first published online: 2 NOV 2010
- Manuscript Accepted: 27 SEP 2010
- Manuscript Revised: 18 SEP 2010
- Manuscript Received: 31 JUL 2010
- CONACyT México. Grant Number: J-59853-F
- PROALMEX-DAAD-CONACYT, Spain
- CGSTIC – Cinvestav. CONACyT México. Grant Number: postdoctoral fellowship
- MICINN of Spain. Grant Numbers: MAT2007-65990-C03-03/01, MAT2010-21270-C04-01/03/04, CSD2007-00045
- Lattice dynamics;
- ab initio;
- spinel structure;
- high pressure.
In this work we present a first-principles density functional study of the vibrational properties of ZnAl2O4 and ZnGa2O4 as function of hydrostatic pressure. Based on our previous structural characterization of these two compounds under pressure, herewith, we report the pressure dependence on both systems of the vibrational modes for the cubic spinel structure, for the CaFe2O4-type structure (Pnma) in ZnAl2O4 and for marokite (Pbcm) ZnGa2O4. Additionally we report a second order phase transition in ZnGa2O4 from the marokite towards the CaTi2O4-type structure (Cmcm), for which we also calculate the pressure dependence of the vibrational modes at the Γ point. Our calculations are complemented with Raman scattering measurements up to 12 GPa that show a good overall agreement between our calculated and measured mode frequencies.