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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Abstract

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:

IITH Creators	ORCiD
V, Kanchana	UNSPECIFIED

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