The physical properties of ThCr2Si2-type superconductors MPd2P2 (M = Y, La): A theoretical investigation

Abstract

The structural stability, elastic, mechanical, optical characteristics and Debye temperature of single crystalline superconductors MPd2P2 (M = Y, La) were investigated by using the ab initio technique. We have carried out the plane wave pseudopotential within the generalized gradient approximation (GGA) implemented in the CASTEP computer code. Our investigated results of structural data are in well consistent with the previous experimental data. The bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio v, hardness H, and anisotropic factor A of MPd2P2 (M = Y, La) compounds were evaluated from the calculated elastic constants. The analysis of ratio B/G shows that the MPd2P2 superconductors are in ductile behavior. The Debye temperatures are also investigated from the elastic constants. Finally, the optical functions including reflectivity, absorption coefficient, loss function, conductivity, refractive index, dielectric function are calculated and analyzed.