Abstract
In the present work, the optical, electronic and thermoelectric (TE) characteristics of NaTaO3 are investigated with implementation of pressure ranging 0 to 140 GPa.The calculations were done in the framework of density functional theory (DFT) within Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) scheme implemented within WIEN2K package. The semiconducting Eg behavior of NaTaO3compound has been revealed at all applied pressures. Results indicated that the value of Eg increments from 2.29 eV (0 GPa) to 2.82 eV (140 GPa), however, the characteristics of Eg transformed to direct from indirect with the increment in pressure. The optical characteristics are also explored in the form of dielectric constants, reflectivity (R (ω)) and absorption coefficient (α (ω)). Moreover, the TE characteristics are also investigated. TE and optical features disclosed that NaTaO3 is a good candidate for optical and TE devices.
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