First principle studies of structural, magnetic and elastic properties of orthorhombic rare-earth diaurides intermetallics RAu2 (R=La, Ce, Pr and Eu)

The structural, magnetic and elastic properties of orthorhombic phase of RAu2 compounds (R = La, Ce, Pr and Eu) are reported theoretically for the first time using full potential linearized augmented plane waves method within the density functional theory. The structural properties are investigated by treating the exchange and correlation energies with the generalized gradient approximation, PBEsol. Our computed lattice constants are found consistent with the reported experimental results. Our data reveal that they are stable in orthorhombic CeCu2 type structure. Their mechanical properties such as Young, Shear and bulk moduli, Poisson and anisotropic ratio, Cauchy pressure and Bo/G ratio are explored using the PBEsol to evaluate the importance of these compounds in various types of engineering applications. One of the striking features of their mechanical properties is their ductile nature. Magnetically all these intermetallics are antiferromagnetic.