Pressure-dependent structural, electronic, optical, and mechanical properties of superconductor CeRh2As2: A first-principles study

The structural, electronic, mechanical, thermodynamic, and superconducting properties of a noncentrosymmetric heavy-fermion CeRh2As2 superconductor under pressure were studied using first-principles calculations based on density functional theory. The results indicate that the CeRh2As2 superconductor is mechanically and thermodynamically stable in the pressure ranges of 0-40 GPa. For the first time, this analysis provides invaluable, detailed insights into various physical features of this recently reported superconducting material CeRh2As2. It belongs to the well-known CaBe2Ge2-type family. The rising trend of elastic moduli with applied pressure indicates that CeRh2As2 stiffens up under applied pressure. Ductility of the studied superconductor rises significantly with pressure. The study of various anisotropy indices show that the compound is significantly anisotropic under ambient or applied pressure. Various mechanical features of CeRh2As2 are analyzed according to the results of elastic constants and adequately explained. The melting temperature rises with the applied pressure, making CeRh2As2 more suitable for high temperature applications. The electronic properties investigation greatly supports the calculated optical functions. As the applied pressure increases, the absorption and reflectivity spectra shift to higher energy regions. The computed TDOS at 0 GPa pressure at EF is -5.07 states/eV/f.u. and applied pressure has a negligible effect on the value of DOS. A pressure-induced increasing trend in the Debye temperature has also been observed.