Lattice dynamics and negative thermal expansion in layered mercury-based halides

Sahoo, S.S. and Vaitheeswaran, G and Kanchana, V. and et al, . (2022) Lattice dynamics and negative thermal expansion in layered mercury-based halides. Materials Today Communications, 31. pp. 1-9. ISSN 2352-4928

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Abstract

Materials with negative thermal expansion are beneficial as they can be appropriately tuned to be compatible for device engineering. Here, we report our first-principles investigation on Hg2X2 and HgX2 (X= Cl, I), which exhibits negative thermal expansion behaviour along c-direction. The first-principles studies reveal an anisotropic thermal expansion behaviour in the investigated compounds over a broad range of temperature. The computed coefficients along the c-axis are found to be negative for Hg2Cl2 and HgCl2. Hg2I2 exhibits negative thermal expansion behaviour up to 100 K, while HgI2 exhibits positive thermal expansion, whose values are qualitatively in good accord with the experimentally reported ones. The GrÃ¼neisen parameters along with elastic compliance matrix are used to calculate the thermal expansion coefficients of these materials. A detailed study of vibrational spectra was also done to get a better understanding of thermal expansion. Â© 2022 Elsevier Ltd

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IITH Creators:

IITH Creators	ORCiD
Kanchana, V.	UNSPECIFIED

Item Type:

Article

Additional Information:

The authors Sushree Sarita Sahoo and V. Kanchana acknowledge IIT Hyderabad for providing computational facilities and CSIR project with sanction No. (03(1433)/18/EMR-II) for financial support. G.V would like acknowledge UoH-IoE-RC3-21-046 for funding and CMSD University of Hyderabad for providing the computational facil- ity. G.V would like to acknowledge Dr. Priyanthi Amarasinghe and Dr. Syed B. Qadri for sharing the experimental details of Hg2X2 compounds.

Uncontrolled Keywords:

Dynamical properties, GrÃ¼neisen parameters, Negative thermal expansion

Subjects:

Physics

Divisions:

Department of Physics

Depositing User:

. LibTrainee 2021

Date Deposited:

25 Jun 2022 05:41

Last Modified:

27 Jun 2022 04:18