Ramo, DM;
Shluger, AL;
Gavartin, JL;
Bersuker, G;
(2007)
Theoretical prediction of intrinsic self-trapping of electrons and holes in monoclinic HfO2.
PHYS REV LETT
, 99
(15)
, Article 155504. 10.1103/PhysRevLett.99.155504.
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Abstract
We predict, by means of ab initio calculations, stable electron and hole polaron states in perfect monoclinic HfO2. Hole polarons are localized on oxygen atoms in the two oxygen sublattices. An electron polaron is localized on hafnium atoms. Small barriers for polaron hopping suggest relatively high mobility of trapped charges. The one-electron energy levels in the gap, optical transition energies and ESR g-tensor components are calculated.
| Type: | Article |
|---|---|
| Title: | Theoretical prediction of intrinsic self-trapping of electrons and holes in monoclinic HfO2 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.99.155504 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.99.155504 |
| Language: | English |
| Additional information: | © 2007 The American Physical Society |
| Keywords: | STABILIZED ZIRCONIA, OXIDE, CRYSTALS, POLARONS, ENERGY, MODEL |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/123696 |
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