High-Pressure Study of Gd_2(MoO_4)_3 by Raman Scattering and Ab Initio Calculations

• Authors: G. Lucazeau , P. Bouvier , A. Pasturel , O. Le Bacq , T. Pagnier
• Languages of publication: EN

Abstracts

EN

High-pressure induced phase transitions in a single crystal of gadolinium molybdate, Gd_2(MoO_4)_3 were studied by the Raman spectroscopy and ab initio calculations. The amorphization of the sample takes place at about 6 GPa in a mixture of alcohol as a pressure transmitting medium and begins as soon as 3 GPa in argon. In both media, the amorphization is irreversible in the 0-9 GPa investigated pressure range. The joint ab initio and Raman results allowed us to conclude that rotations of MoO_4 tetrahedra are the primary structural changes involved in the first phase transition (at about 2 GPa) explaining the softening of the low frequency modes at about 50 cm^{-1}. In addition, a progressive distortion of tetrahedra followed by a coordination change (IV-VI) of Mo atoms is observed through the five structural transitions including amorphization. This mechanism based on the steric hindrance of polyhedra is believed to be the most relevant for explaining the amorphization of Gd_2(MoO_4)_3.

Keywords

EN

61.50.Ks; 64.70.K-; 71.15.Mb; 78.30.-j

Discipline

• 64.70.K-: Solid-solid transitions(see also 61.50.Ks Crystallographic aspects of phase transformations; pressure effects; 75.30.Kz and 77.80.B- for magnetic and ferroelectric transitions, respectively; for materials science aspects, see 81.30.-t)
• 61.50.Ks: Crystallographic aspects of phase transformations; pressure effects(see also 81.30.Hd in materials science)
• 78.30.-j: Infrared and Raman spectra(for vibrational states in crystals and disordered systems, see 63.20.-e and 63.50.-x, respectively; for Raman spectra of superconductors, see 74.25.nd)
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2009
• Volume: 116
• Issue: 1
• Pages: 25-31

Dates

published

2009-07

Contributors

author

G. Lucazeau

• LEPMI, 1130 rue de la Piscine, BP 75, 38402 St Martin d'Hères, France

author

P. Bouvier

• LEPMI, 1130 rue de la Piscine, BP 75, 38402 St Martin d'Hères, France

author

A. Pasturel

• SIMAP, 1130 rue de la Piscine, BP 75, 38402 St Martin d'Hères, France

author

O. Le Bacq

• SIMAP, 1130 rue de la Piscine, BP 75, 38402 St Martin d'Hères, France

author

T. Pagnier

• LEPMI, 1130 rue de la Piscine, BP 75, 38402 St Martin d'Hères, France

References

• 1. L.H. Brixner, Mater. Res. Bull. 7, 879 (1972)
• 2. W. Jeitschko, Acta Crystallogr. B 28, 60 (1972)
• 3. V. Dmitriev, V. Sinitsyn, R. Dilanian, D. Machon, A. Kuznetsov, E. Ponyatovsky, G. Lucazeau, H.P. Weber, J. Phys. Chem. Solids 64, 307 (2003)
• 4. A. Jayaraman, S.K. Sharma, S.Y. Wang, Pramana J. Phys. 40, 357 (1993), and references therein
• 5. D. Machon, V.P. Dmitriev, V.V. Sinitsyn, G. Lucazeau, Phys. Rev. B 70, 094117 (2004)
• 6. D. Machon, Ph.D. Thesis, Institut National Polytechnique de Grenoble, 2003
• 7. B.N. Ganguly, F.G. Ullman, R.D. Kirby, J.R. Hardy, Phys. Rev. B 12, 3783 (1975)
• 8. S.K. Sikka, J. Phys., Condens. Matter 16, S1033 (2004)
• 9. D. Machon, G. Lucazeau, J. Raman Spectrosc 37, 189 (2006)
• 10. G.J. Piermarini, S. Block, J.D. Barnett, R.A. Forman, J. Appl. Phys. 46, 2774 (1975)
• 11. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)
• 12. G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)
• 13. G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993)
• 14. G. Kresse, Ph.D. Thesis, Technische Universität Wien, 1996
• 15. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 587, 1200 (1980)
• 16. R.M. Hazen, in: Reviews in Mineralogy, Eds. S.W. Kieffer, A. Navrotsky, Vol. 14, Mineralogical Society of America, 1985, p. 317
• 17. R.J. Angel, M. Bujak, J. Zhao, G. Diego Gatta, S.D. Jacobsen, J. Appl. Crystallogr. 40, 26 (2007)
• 18. L.W. Finger, R.M. Hazen, G. Zou, H.K. Mao, P.M. Bell, Appl. Phys. Lett. 39, 892 (1981)
• 19. T. Tsuchiya, K. Kawamura, J. Chem. Phys. 117, 5859 (2002)
• 20. J. Haines, J.M. Leger, F. Gorelli, M. Hanfland, Phys. Rev. Lett. 87, 155503 (2001)
• 21. V.V. Brazhkin, E.V. Tat'yanin, A.G. Lyapin, S.V. Popova, O.B. Tsoik, D.V. Balitskii, JETP Lett. 71, 293 (2000)
• 22. P. Gillet, J. Badro, B. Varrel, P.F. McMillan, Phys. Rev. B 51, 11262 (1995)

Identifiers

DOI

10.12693/APhysPolA.116.25