Abstract
Using the DFT we investigated the optical, structural and electronic properties of Ca3Ti2O7 with the full-potential linearized augmented plane-wave (FP-LAPW) approach with the code “Wien2k”. The lattice constants of Ca3Ti2O7 have been derived by the GGA-PBE approximation. We obtained an indirect energy band gap value of Eg = 1.774 eV between N and Γ points. The thermodynamic properties have also been calculated and debated. In addition, the absorption coefficient, reflectivity, optical conductivity, dielectric function, refractive index and extinction coefficient are achieved. In some cases, the electro-caloric properties of the Ca3Ti2O7 compound have been examined by Monte Carlo simulations. The polarization with different electric field values is also demonstrated. This polarization shows a phase transition from a ferroelectric to a para-electric state close to the Curie temperature TC equal to 1104.001 K. At last, the electric entropy changes of the temperatures have been inferred. To complete this study, we have calculated the relative cooling power (RCP) parameter for the corresponding Ca3Ti2O7 and the electrical hysteresis loops.
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