eprintid: 123696
rev_number: 41
eprint_status: archive
userid: 608
dir: disk0/00/12/36/96
datestamp: 2010-10-23 16:55:53
lastmod: 2021-12-13 01:51:39
status_changed: 2010-10-23 16:55:53
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Ramo, DM
creators_name: Shluger, AL
creators_name: Gavartin, JL
creators_name: Bersuker, G
title: Theoretical prediction of intrinsic self-trapping of electrons and holes in monoclinic HfO2
ispublished: pub
divisions: UCL
divisions: B04
divisions: C06
divisions: F60
keywords: STABILIZED ZIRCONIA, OXIDE, CRYSTALS, POLARONS, ENERGY, MODEL
note: © 2007 The American Physical Society
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.
date: 2007-10-12
publisher: AMER PHYSICAL SOC
official_url: http://dx.doi.org/10.1103/PhysRevLett.99.155504
vfaculties: VMPS
oa_status: green
language: eng
primo: open
primo_central: open_green
article_type_text: Article
verified: verified_batch
elements_source: Web of Science
elements_id: 151081
doi: 10.1103/PhysRevLett.99.155504
language_elements: EN
lyricists_name: Munoz Ramo, David
lyricists_name: Shluger, Alexander
lyricists_id: DMUNO86
lyricists_id: ASHLU39
full_text_status: public
publication: PHYS REV LETT
volume: 99
number: 15
article_number: 155504
issn: 0031-9007
citation:        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 <https://doi.org/10.1103/PhysRevLett.99.155504>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/123696/1/123696.pdf