Exploration of the physical properties of the newly synthesized kagome superconductor LaIr3Ga2 using different exchange–correlation functionals

Abstract

LaIr₃Ga₂ is a kagome superconductor with a superconducting temperature (T_c) of 5.16 K. Here, we present the physical properties of the LaIr₃Ga₂ 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 LaIr₃Ga₂ 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.