An ab-initio Investigation: The Physical Properties of ScIr2 Superconductor
- Authors: Chowdhury U.K.1, Saha T.C.1
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Affiliations:
- Department of Physics, Pabna University of Science and Technology
- Issue: Vol 61, No 4 (2019)
- Pages: 530-536
- Section: Semiconductors
- URL: https://journal-vniispk.ru/1063-7834/article/view/205156
- DOI: https://doi.org/10.1134/S1063783419040310
- ID: 205156
Cite item
Abstract
Using ab initio technique the physical properties of ScIr2 superconductor have been investigated with Tc 1.03 K with a MgCu2-type structure. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented within the CASTEP code. The calculated structural parameters confirm a good agreement with the experimental and other theoretical results. Using the Voigt-Reuss-Hill (VRH) averaging scheme the most important elastic properties including the bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν of ScIr2 are determined. At ambient condition, the values of Cauchy pressure and Pugh’s ratio exhibit ductile nature of ScIr2. The electronic and optical properties of ScIr2 were investigated for the first time. The electronic band structure reveals metallic conductivity and the major contribution comes from Ir-5d states. In the ultraviolet region the reflectivity is high up to 50 eV as evident from the reflectivity spectrum.
About the authors
Uttam Kumar Chowdhury
Department of Physics, Pabna University of Science and Technology
Author for correspondence.
Email: phy.uttam@gmail.com
Bangladesh, Pabna-6600
Tapas Chandra Saha
Department of Physics, Pabna University of Science and Technology
Email: phy.uttam@gmail.com
Bangladesh, Pabna-6600
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