Open AccessAn ab-initio Investigation: The physical properties of ScIr-=SUB=-2-=/SUB=- Superconductor -=SUP=-*-=/SUP=-
Author(s) -
Uttam Kumar Chowdhury,
Tapas Chandra Saha
Publication year - 2019
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2019.04.47408.332
Subject(s) - pseudopotential , castep , bulk modulus , density functional theory , ab initio , shear modulus , condensed matter physics , electronic structure , ab initio quantum chemistry methods , electronic band structure , materials science , superconductivity , poisson's ratio , density of states , chemistry , computational chemistry , physics , quantum mechanics , poisson distribution , composite material , molecule , mathematics , statistics
Using ab initio technique the physical properties of ScIr_2 superconductor have been investigated with T _c 1.03 K with a MgCu_2-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 ScIr_2 are determined. At ambient condition, the values of Cauchy pressure and Pugh’s ratio exhibit ductile nature of ScIr_2. The electronic and optical properties of ScIr_2 were investigated for the first time. The electronic band structure reveals metallic conductivity and the major contribution comes from Ir-5 d states. In the ultraviolet region the reflectivity is high up to 50 eV as evident from the reflectivity spectrum.