BARC/PUB/2011/0435

 
 

High-pressure study of ScVO4 by Raman scattering and ab initio calculations

 
     
 
Author(s)

Panchal, V.; Manjon, F. J.; Errandonea, D.; Rodriguez-Hernandez, P.; Lopez-Solano, J.; Munoz, A.; Achary, S. N.; Tyagi, A. K.

Source

Physical Review-B, 2011. Vol. 83 (6): pp. 064111.1-064111.10

ABSTRACT

We report results of experimental and theoretical lattice-dynamics studies on scandium orthovanadate up to 35 GPa. Raman-active modes of the low-pressure zircon phase are measured up to 8.2 GPa, where the onset of an irreversible zircon-to-scheelite phase transition is detected. Raman-active modes in the scheelite structure are observed up to 16.5 GPa. Beyond 18.2 GPa we detected a gradual splitting of the Eg modes of the scheelite phase, indicating the onset of a second phase transition. Raman symmetries, frequencies, and pressure coefficients in the three phases of ScVO4 are discussed in the light of ab initio lattice-dynamics calculations that support the experimental results. The results on all the three phases of ScVO4 are compared with those previously reported for related orthovanadates.

 
 
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