High pressure structural behavior of YGa2: A combined experimental and theoretical study

M, Sekar and N V, Chandra Shekar and R, Babu and Sahu, P Ch and Sinha, A K and Upadhyay, A and Singh, M N and K, Ramesh Babu and S, Appalakondaiah and Vaitheeswaran, G and V, Kanchana (2015) High pressure structural behavior of YGa2: A combined experimental and theoretical study. Journal of Solid State Chemistry, 226. pp. 11-16. ISSN 0022-4596

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High pressure structural stability studies were carried out on YGa2 (AlB2 type structure at NTP, space group P6/mmm) up to a pressure of ~35 GPa using both laboratory based rotating anode and synchrotron X-ray sources. An isostructural transition with reduced c/a ratio, was observed at ~6 GPa and above ~17.5 GPa, the compound transformed to orthorhombic structure. Bulk modulus B0 for the parent and high pressure phases were estimated using Birch–Murnaghan and modified Birch–Murnaghan equation of state. Electronic structure calculations based on projector augmented wave method confirms the experimentally observed two high pressure structural transitions. The calculations also reveal that the ‘Ga’ networks remains as two dimensional in the high pressure isostructural phase, whereas the orthorhombic phase involves three dimensional networks of ‘Ga’ atoms interconnected by strong covalent bonds.

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IITH Creators:
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Item Type: Article
Additional Information: The authors thank N.R. Sanjay Kumar, B. Shukla and T.R. Ravindran for valuable discussions. They also thank IGCAR management for their support. G V acknowledges CMSD, University of Hyderabad for providing computational facilities.
Uncontrolled Keywords: YGa2; High pressure; X-ray diffraction; Structural transition
Subjects: Physics
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 02 Mar 2015 05:08
Last Modified: 16 Aug 2017 06:32
URI: http://raiith.iith.ac.in/id/eprint/1364
Publisher URL: https://doi.org/10.1016/j.jssc.2015.01.030
OA policy: http://www.sherpa.ac.uk/romeo/issn/0022-4596/
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