Ab initio studies of structural, electronic, optical, elastic and thermal properties of CuGaTe2
- Authors: Singh P.1,2, Sharma S.1, Kumari S.1, Saraswat V.K.1, Sharma D.1, Verma A.S.1
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Affiliations:
- Department of Physics
- Department of Electronics and communication, K.I.E.T
- Issue: Vol 51, No 5 (2017)
- Pages: 679-687
- Section: Fabrication, Treatment, and Testing of Materials and Structures
- URL: https://journals.rcsi.science/1063-7826/article/view/199942
- DOI: https://doi.org/10.1134/S1063782617050232
- ID: 199942
Cite item
Abstract
We have performed ab initio calculations for the structural, electronic, optical, elastic and thermal properties of CuGaTe2. In this study, we used an accurate full potential linearized augmented plane wave (FP-LAPW) method to find the equilibrium structural parameters and to compute the full elastic tensors. We report electronic and optical properties with the recently developed density functional of Tran and Blaha. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, were calculated for photon energies up to 30 eV. The thermodynamical properties such as Debye temperature, entropy and Gruneisen parameter, bulk modulus and hardness were calculated employing the quasi-harmonic Debye model at different temperatures (0–1000 K) and pressures (0–8 GPa) and the silent results were interpreted. Most of the investigated parameters are reported for the first time.
About the authors
Pravesh Singh
Department of Physics; Department of Electronics and communication, K.I.E.T
Email: ajay_phy@rediffmail.com
India, Rajasthan, 304022; Ghaziabad, U.P. 201206
Sheetal Sharma
Department of Physics
Email: ajay_phy@rediffmail.com
India, Rajasthan, 304022
Sarita Kumari
Department of Physics
Email: ajay_phy@rediffmail.com
India, Jaipur, 302004
Vibhav K. Saraswat
Department of Physics
Email: ajay_phy@rediffmail.com
India, Rajasthan, 304022
D. Sharma
Department of Physics
Email: ajay_phy@rediffmail.com
India, Grater Noida, U.P. 201308
A. S. Verma
Department of Physics
Author for correspondence.
Email: ajay_phy@rediffmail.com
India, Rajasthan, 304022