| Автор | Víctor Luaña |
| Автор | Aurora Costales |
| Автор | A Martín Pendás |
| Автор | L Pueyo |
| Дата выпуска | 1999-08-23 |
| dc.description | We present in this work a discussion on the quantitative bonding information that can be deduced from the topological analysis of the crystal wave function of 120 alkali halide perovskites. The formalism, recently presented, is a development of the theory of atoms in molecules of Bader into the domain of crystalline materials. We discuss the shape of the ions and show how the classical picture in terms of slightly deformed spheres is contained in the topological description. The nature of the chemical bond in these systems is depicted by means of graphical representation of the electron density and its Laplacian along the surfaces of the attraction basins. The ionicity of the crystals and the behaviour of the ionic radii are also briefly reviewed. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Ionic properties of perovskites derived from topological analysis of their wave function |
| Тип | paper |
| DOI | 10.1088/0953-8984/11/33/303 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 11 |
| Первая страница | 6329 |
| Последняя страница | 6336 |
| Аффилиация | Víctor Luaña; Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, E-33006-Oviedo, Spain |
| Аффилиация | Aurora Costales; Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, E-33006-Oviedo, Spain |
| Аффилиация | A Martín Pendás; Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, E-33006-Oviedo, Spain |
| Аффилиация | L Pueyo; Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, E-33006-Oviedo, Spain |
| Выпуск | 33 |
