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Density-functional approach for superionic conductors: effects of host-lattice deformations
| Content Provider | Scilit |
|---|---|
| Author | Roman, H. Eduardo Dieterich, W. |
| Copyright Year | 1990 |
| Description | Journal: Journal of Physics: Condensed Matter By means of classical density-functional theory the authors study the density distribution of mobile $Ag^{+}$ ions in alpha -AgI-type superionic conductors taking into account the thermal fluctuations in the anion host lattice. Their model is based on an expansion of the 'external' potential v(r) acting on the cation-component up to second order in the displacements of anions, the latter being regarded as Einstein oscillators. Calculated density profiles are compared with molecular-dynamics simulations. For alpha -AgI the agreement is almost quantitative. In the case of beta $-Ag_{2}$S the inclusion of anion vibrations leads to significant corrections in the temperature-dependent profiles. |
| Related Links | http://iopscience.iop.org/article/10.1088/0953-8984/2/44/010/pdf |
| Ending Page | 8825 |
| Page Count | 13 |
| Starting Page | 8813 |
| ISSN | 09538984 |
| e-ISSN | 1361648X |
| DOI | 10.1088/0953-8984/2/44/010 |
| Journal | Journal of Physics: Condensed Matter |
| Issue Number | 44 |
| Volume Number | 2 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 1990-11-05 |
| Access Restriction | Open |
| Subject Keyword | Journal: Journal of Physics: Condensed Matter Condensed Matter Physics Density Function Theory |
| Content Type | Text |
| Resource Type | Article |
| Subject | Condensed Matter Physics Materials Science |
