First-Principles Computations for KTN
| dc.creator | Prosandeev, S. | |
| dc.creator | Cockayne, E. | |
| dc.creator | Burton, B. | |
| dc.creator | Turik, A. | |
| dc.date | 2004-01-05 | |
| dc.date | 2004-01-07 | |
| dc.date.accessioned | 2026-07-07T02:55:44Z | |
| dc.date.available | 2026-07-07T02:55:44Z | |
| dc.description | Solid solutions of KTaO$_{3}$ and KNbO$_{3}$ (KTN) exhibit unusual dielectric properties at ferroelectric phase transitions, which are usually associated with a Nb instability that is often explained by the large Nb dynamical charge in oxides. Using non-self-consistent VASP computations, we showed earlier that the Nb dynamical charge in layerd KTN strongly depends on the local environment of Nb. In the present study, we have performed self-consistent first-principles computations for fixed composition KTa7/8Nb1/8O3 in different configurations shown. We computed the equilibrium ionic positions, Born charges, force constants, vibration frequencies and modes. We also discuss the question whether Nb has a multi-well potential, and the field dependence of susceptibility. | |
| dc.description | 2 pages, 1 figure, Fundamental Physics of Ferrorlectrics, Williamsburg 2004 | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0401039 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0401039 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/23051 | |
| dc.subject | Materials Science | |
| dc.title | First-Principles Computations for KTN | |
| dc.type | text |