Structural, Electronic and Optical Properties of Cubic CaCu3Ti_4–xAg_xO₁₂ Perovskite Ceramics: A First-Principles Study

The Structural, electronic and optical properties of cubic CaCu₃Ti_4-xAg_xO₁₂ (x = 0, 0.5, 1, 1.5 and 2) perovskite ceramics have been investigated by the first principle method. The CaCu₃Ti_4-xAg_xO₁₂ ceramics still maintains the bcc lattice and the lattice constants increase with the increasing Ag concentration. The formation energies of the CaCu₃Ti_4-xAg_xO₁₂ ceramics are all negative, which indicates that the crystal structures of all ceramics are thermodynamically stable. Pure CaCu₃Ti₄O₁₂ ceramic has semiconductor properties, and the spin up and spin down energy band gaps of cubic CaCu₃Ti₄O₁₂ ceramic at the high symmetry point Γ are 1.1891eV and 0.8527eV, respectively. After doping silver, however, the CaCu₃Ti_4-xAg_xO₁₂ ceramics show metallic properties. The optical properties such as dielectric function, reflectivity, refractive index, photoconductivity, extinction coefficient, absorption coefficient and energy loss function are also discussed.

Abstract licence: CC BY-NC-ND

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