Exploration of the physical properties of the newly synthesized kagome superconductor LaIr3Ga2 using different exchange–correlation functionals. Issue 48 (30th November 2022)

• Record Type: Journal Article
• Authors: Islam, J.; Mitro, S. K.; Hossain, M. M.; Uddin, M. M.; Jahan, N.; Islam, A. K. M. A.; Naqib, S. H.; Ali, M. A.
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 48(2022)
• Page Start: 29640
• Page End: 29654
• Publication Date: 2022-11-30
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp04054a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The illustration of the kagome layer in LaIr3 Ga2 : (a) three-dimensional view, (b) viewed from the c -axis, and (c) Ir kagome layer. Abstract : LaIr3 Ga2 is a kagome superconductor with a superconducting temperature ( T c ) of 5.16 K. Here, we present the physical properties of the LaIr3 Ga2 kagome superconductor computed via the DFT method wherein six different exchange–correlation functionals were used. The lattice parameters obtained using different functionals are reasonable, with a slight variation compared to experimental values. The bonding nature was explored. The elastic constants ( C ij ), moduli ( B, G, Y ), and Vickers hardness ( H v ) were computed to disclose the mechanical behavior. The H v values were estimated to be 2.56–3.16 GPa using various exchange–correlation functionals, indicating the softness of the kagome material. The Pugh ratio, Poisson's ratio, and Cauchy pressure revealed the ductile nature. In addition, mechanical stability was ensured based on the estimated elastic constants. The anisotropic mechanical behavior was confirmed via different anisotropic indices. The Debye temperature ( Θ D ), melting temperature ( T m ), and minimum thermal conductivity ( k min ) were calculated to characterize the thermal properties and predict the potential of LaIr3 Ga2 as a thermal barrier coating material. The electronic density of states was investigated in detail. The McMillan equation was used to estimate T c, and the electron–phonon coupling constant ( λ ) was calculated to explore the superconducting nature. The important optical constants were also calculated to explore its possible optoelectronic applications. The values of reflectivity in the IR–visible region are about 62% to 80%, indicating that the compound under study is suitable as a coating to reduce solar heating. The obtained parameters were compared with previously reported parameters, where available.