Electronic and elastic properties of Sr2RuO4 with pressure effects by first principles calculation

In this work, electronic and elastic properties along with the pressure effects of the unconventional superconductor Sr2RuO4 are investigated by first principles calculation. Band structure calculation reveals that Sr2RuO4 is a weak metal. The characteristic of the band structure has also been analyzed. The calculated elastic constants reproduce the experimental data well. Analyses disclose that Sr2RuO4 is mechanically stable but anisotropic. The calculated Debye temperature 475.0 K is in good agreement with the experimental results. Surveys of the pressure effect on the lattice constants reveal that the a axis is less compressible than the c axis, as found in the experiment. Further investigations illustrate that Sr2RuO4 is mechanically stable up to 50 GPa till the elastic constant C44 fails to meet the mechanical stability criterion. The pressure-dependent elastic parameters are also investigated to know their behaviors under pressure. In addition, the bonding properties of Sr2RuO4 at 0 GPa and 50 GPa are analyzed to explain its elastic behavior under pressure.