Coupled motions of ions and electrons in some superionic conductors: An ab initio molecular dynamics study |
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| Institution: | 1. School of Chemical Engineering, National Technical University of Athens, 15780 Athens, Greece;2. Energy Research Center Niedersachsen, 38640 Goslar, Germany;3. Institut für Elektrische Energietechnik, Clausthal University of Technology, 38678 Clausthal-Zellerfeld, Germany;4. GEMaC UMR 8635, CNRS Université de Versailles-Saint-Quentin, F-78035 Versailles Cedex, France;1. Frantsevich Institute for Problems of Materials Science, The National Academy of Sciences of Ukraine, Chernivtsi Branch, str. Iryny Vilde 5, 58001 Chernivtsi, Ukraine;2. Lashkaryov Institute of Semiconductor Physics, The National Academy of Sciences of Ukraine, pr. Nauky 4, 03028 Kyiv, Ukraine |
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| Abstract: | The dynamic and electronic properties of mobile ions in the superionic conductors CuI and Ag2Se are studied by means of ab initio molecular dynamics simulations. The superionic behavior of these materials is successfully reproduced by our simulations. To investigate the bonding nature of these materials, the spatial distributions of the electrons and the time evolutions of the gross charge of the ions are calculated by the population analysis method. The time evolution of the electronic states around the mobile ions indicates that the local chemical bonding properties change accompanying the diffusive motion of mobile ions. It is also shown that the 4p-electron populations of Cu in CuI and 5p-electron populations of Ag in Ag2Se change largely with time, while the s- and d-electron populations depend weakly on time. |
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