First-principles calculations of the electronic structure and optical properties of K{sub 1-x}Na{sub x}TaO{sub 3} (x=0, 0.25, 0.5, 0.75, 1)
- Department of Physics, China University of Mining and Technology, Xuzhou 221116 (China)
The first-principles calculations are performed to investigate the cubic phase composite K{sub 1-x}Na{sub x}TaO{sub 3}(x=0, 0.25, 0.5, 0.75, 1), by using density functional theory (DFT) with the full potential linearized augmented plane wave (FP-LAPW) method. The energy band structures, density of states (DOS), electron density and optical properties are obtained. The results show that Na ion plays an important role in K{sub 1-x}Na{sub x}TaO{sub 3}. With the content of Na ion increasing, the changes of lattice parameters, energy gaps, bond lengths and optical properties of K{sub 1-x}Na{sub x}TaO{sub 3} are regular. Moreover, the dependence of ferroelectric photocatalysis on both optical properties and internal electronic structure are analyzed in detail. It is proposed that the doped materials are promising photocatalytic materials. - Graphical abstract: The density of states (DOS) of K{sub 1-x}Na{sub x}TaO{sub 3} (x=0.5). Highlights: Black-Right-Pointing-Pointer The first-principles calculations are performed, by using DFT with FP-LAPW method. Black-Right-Pointing-Pointer The changes of internal electronic structure and optical property of doped materials are regular. Black-Right-Pointing-Pointer The dependence of ferroelectric photocatalysis on optical properties is analyzed. Black-Right-Pointing-Pointer The dependence of ferroelectric photocatalysis on internal electronic structure is analyzed. Black-Right-Pointing-Pointer The doped materials are promising photocatalytic materials.
- OSTI ID:
- 22149825
- Journal Information:
- Journal of Solid State Chemistry, Vol. 194; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electronic and optical properties of TaO{sub 1-x}N{sub 1+x}-based alloys
Study on mechanism of photocatalytic performance of La-doped TiO{sub 2}/Ti photoelectrodes by theoretical and experimental methods