ThCr2Si2-type Ru-based superconductors LaRu2M2 (M = P and As): An ab-initio investigation

TL;DR

This study uses first principles calculations to analyze structural, electronic, elastic, and thermodynamic properties of newly discovered LaRu2M2 (M=P, As) superconductors, confirming their phonon-mediated BCS nature.

Contribution

It provides a comprehensive ab-initio investigation of LaRu2P2 and LaRu2As2, detailing their physical properties and confirming their superconducting mechanism.

Findings

Lattice parameters match experimental data.

Both compounds are metallic with mixed bonding types.

LaRu2P2 is brittle; LaRu2As2 is ductile.

Abstract

ThCr2Si2-type Ru-based superconductors LaRu2P2 and LaRu2As2 with Tc ~ 4 K and 7.8 K respectively have been reported very recently. Using the first principles method we investigate the details physical and superconducting properties including the structural properties, electronic properties, elastic properties and Thermodynamic properties of these newly discovered superconductors. Our investigated lattice parameters accord well with the experimental result. The analysis of the electronic band structure and density of states (DOS) indicates the metallic nature of both the compounds emerges from the La and Ru and the study of chemical bonding implies that a mixture of covalent, ionic and metallic bonds exist in both the compounds. The study of the mechanical properties revels that LaRu2P2 is brittle in nature while LaRu2As2 demonstrates the ductile nature and both the compounds show anisotropic characteristics. Finally we determine the Debye temperature and details superconducting parameters indicating that both the compounds under study are phonon-mediated medium coupled BCS superconductors.