Ab initio study on structural, elastic, electronic and optical properties of cuprate based superconductor

摘要

The structural, elastic, electronic, and optical properties of BaCuO_(2) are investigated using the plane-wave ultrasoft pseudo-potential technique, which is based on the first-principle density functional theory (DFT) with generalized gradient approximation (GGA). The calculated structural parameters show a good agreement with the experimental and other theoretical results. The optimized lattice parameters, independent elastic constants (C _(11), C _(12), C _(13), C _(33), C _(44), and C _(66)), Bulk modulus B, compressibility K, Shear modulus G, and Poisson’s ratio ν , as well as the band structures, total and atom-projected densities of states and finally the optical properties of BaCuO_(2) has been evaluated and discussed. The band structure and density of states show that these phases have metallic behavior and the major contribution comes from O-2P states for BaCuO_(2). Further, the first time investigated optical functions reveal that the reflectivity is high in the IR-UV region up to 28.5eV for BaCuO_(2) respectively, showing this to be a promising coating material.