Pressure-induced structural phase transitions and phonon anomalies in ReO3: Raman and first-principles study

Muthu, DVS and Teredesai, Pallavi and Saha, S and Suchitra, * and Waghmare, UV and Sood, AK and Rao, CNR (2015) Pressure-induced structural phase transitions and phonon anomalies in ReO3: Raman and first-principles study. In: PHYSICAL REVIEW B, 91 (22).

PDF Phy_Rev_B_91-22_224308_2015.pdf - Published Version Restricted to Registered users only Download (1MB) | Request a copy

Abstract

We report high-pressure Raman-scattering studies on single-crystal ReO3 up to 26.9 GPa at room temperature, complemented by first-principles density functional calculations to assign the modes and to develop understanding of the subtle features of the low-pressure phase transition. The pressure (P) dependence of phonon frequencies (omega) reveals three phase transitions at 0.6, 3, and 12.5 GPa with characteristic splitting and changes in the slope of omega(P). Our first-principles theoretical analysis confirms the role of the rotational modes of ReO6, M-3, to the lowest pressure structural transition, and shows that the transition from the Pm3m to the Im3 structure is a weak first-order transition, originating from the strong anharmonic coupling of the M-3 modes with the acoustic modes (strain).

Item Type:	Journal Article
Publication:	PHYSICAL REVIEW B
Publisher:	AMER PHYSICAL SOC
Additional Information:	Copy right for this article belongs to the AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	31 Jul 2015 05:01
Last Modified:	31 Jul 2015 05:01
URI:	http://eprints.iisc.ac.in/id/eprint/51914

Actions (login required)

View Item