Comparative fundamental theoretical study of perovskites: NaNbO3 and SrTiO3
Abstract
In this comparative ab initio theoretical study, the SIESTA® code is used, through the Density Functional Theory (DFT) to understand the structural and electronic properties of the cubic phase in the equilibrium of the geometry of two complex perovskites: NaNbO3 and SrTiO3. Two base pseudopotentials are used: Generalized Gradient Approximation (GGA) by the authors Perdew-Burke-Ernzerhof, and Local Density Approximation (LDA) by Ceperley-Alder. The network parameters obtained for NaNbO3 are a0 = 3,900 and 4,040 Å with a precision of 98.86 and 97.6%. For SrTiO3, network parameters of a0 = 3,969 and 3,811 Å were obtained with a precision of 92.8 and 97.6% respectively for each pseudopotential. It is shown that the behavior of both band structures has a particular indirect electronic transition with non-polarized spin, with a bandwidth of ∼1.28 eV for NaNbO3 and ∼2.0 eV for SrTiO3 with the exchange-correlation potential LDA and an argumentative band structure for the reliable application of these materials in cubic phase for opto-electronic devices.
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