Abstract
The electronic structures of cubic ( P m 3 ̄ m ) and orthorhombic NaTaO 3 ( Pbnm and Pcmn) were investigated by density functional theory (DFT) method. It is shown that cubic NaTaO 3 is an indirect bandgap semiconductor, whereas, orthorhombic NaTaO 3 is a direct bandgap semiconductor at X point. The direct bandgap property is independent of space group for orthorhombic NaTaO 3. Therefore, a steady direct optical transition can occur for this compound. The absorption spectra, calculated by DFT, fit very well with that of the experimental ones. The bandgap lowering and red shift of the absorption edge are found when the crystal structure changes from orthorhombic to cubic.
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