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High-temperature crystal structure and electronic properties of cesium niobate Cs2Nb4O11 |
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| Authors: | Robert W Smith Guangfu Luo |
| Institution: | a Department of Chemistry, University of Nebraska at Omaha, Omaha, NE 68182, USA b State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, PR China c Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182, USA |
| Abstract: | The antiferroelectric material Cs2Nb4O11 transforms at 165 °C from a low-temperature, antiferroelectric phase in space group Pnna to a high-temperature, paraelectric phase in space group Imma; the latter structure has been determined by single-crystal X-ray diffraction. The high-temperature lattice is comprised of niobium-centered tetrahedra and octahedra connected through shared vertices and edges; cesium atoms occupy channels afforded by the three-dimensional polyhedral network. Calculated band structures for both phases predict a bandgap of 3.1-3.2 eV, which is similar to that found experimentally through photoluminescence. The calculated band structure is also conducive to its observed photocatalytic properties. |
| Keywords: | A Oxides C Ab initio calculations C X-ray diffraction D Crystal structure D Electronic structure D Ferroelectricity |
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