Calculations of the atomic structure of the KNbO3 (110) surface
Identifieur interne : 000537 ( Main/Exploration ); précédent : 000536; suivant : 000538Calculations of the atomic structure of the KNbO3 (110) surface
Auteurs : E. Heifets [États-Unis] ; E. Kotomin [Allemagne] ; P. W. M. Jacobs [Canada]Source :
- Thin Solid Films [ 0040-6090 ] ; 2000.
English descriptors
Abstract
The O-terminated KNbO3 (110) surface is modeled using a semi-empirical shell model and two different short-range interatomic potentials. We find this surface to be unstable with respect to a strong reconstruction and K-termination. This conclusion is confirmed by preliminary calculations using the ab initio linear combination of atomic orbitals (LCAO) formalism.
Url:
DOI: 10.1016/S0040-6090(00)01069-5
Affiliations:
Links toward previous steps (curation, corpus...)
Le document en format XML
<record><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title xml:lang="en">Calculations of the atomic structure of the KNbO3 (110) surface</title><author><name sortKey="Heifets, E" sort="Heifets, E" uniqKey="Heifets E" first="E." last="Heifets">E. Heifets</name></author><author><name sortKey="Kotomin, E" sort="Kotomin, E" uniqKey="Kotomin E" first="E." last="Kotomin">E. Kotomin</name></author><author><name sortKey="Jacobs, P W M" sort="Jacobs, P W M" uniqKey="Jacobs P" first="P. W. M." last="Jacobs">P. W. M. Jacobs</name></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:EB67661BD09D2B524B855FAD11A48DB23FBB0DF9</idno><date when="2000" year="2000">2000</date><idno type="doi">10.1016/S0040-6090(00)01069-5</idno><idno type="url">https://api.istex.fr/document/EB67661BD09D2B524B855FAD11A48DB23FBB0DF9/fulltext/pdf</idno><idno type="wicri:Area/Main/Corpus">000487</idno><idno type="wicri:Area/Main/Curation">000487</idno><idno type="wicri:Area/Main/Exploration">000537</idno><idno type="wicri:explorRef" wicri:stream="Main" wicri:step="Exploration">000537</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">Calculations of the atomic structure of the KNbO3 (110) surface</title><author><name sortKey="Heifets, E" sort="Heifets, E" uniqKey="Heifets E" first="E." last="Heifets">E. Heifets</name><affiliation wicri:level="1"><country xml:lang="fr">États-Unis</country><wicri:regionArea>Materials and Processes Simulation Center, Beckman Institute, Caltech, Pasadena, CA 91125</wicri:regionArea><wicri:noRegion>CA 91125</wicri:noRegion></affiliation></author><author><name sortKey="Kotomin, E" sort="Kotomin, E" uniqKey="Kotomin E" first="E." last="Kotomin">E. Kotomin</name><affiliation wicri:level="1"><country wicri:rule="url">Allemagne</country></affiliation><affiliation wicri:level="3"><country xml:lang="fr">Allemagne</country><wicri:regionArea>Max-Planck Institut für Festkörperforschung, Heisenbergstr., 1, Stuttgart 70569</wicri:regionArea><placeName><region type="land" nuts="1">Bade-Wurtemberg</region><region type="district" nuts="2">District de Stuttgart</region><settlement type="city">Stuttgart</settlement></placeName></affiliation></author><author><name sortKey="Jacobs, P W M" sort="Jacobs, P W M" uniqKey="Jacobs P" first="P. W. M." last="Jacobs">P. W. M. Jacobs</name><affiliation wicri:level="1"><country xml:lang="fr">Canada</country><wicri:regionArea>Department of Chemistry, The University of Western Ontario, London, N6A 5B7</wicri:regionArea><wicri:noRegion>N6A 5B7</wicri:noRegion></affiliation></author></analytic><monogr></monogr><series><title level="j">Thin Solid Films</title><title level="j" type="abbrev">TSF</title><idno type="ISSN">0040-6090</idno><imprint><publisher>ELSEVIER</publisher><date type="published" when="2000">2000</date><biblScope unit="volume">374</biblScope><biblScope unit="issue">1</biblScope><biblScope unit="page" from="64">64</biblScope><biblScope unit="page" to="69">69</biblScope></imprint><idno type="ISSN">0040-6090</idno></series><idno type="istex">EB67661BD09D2B524B855FAD11A48DB23FBB0DF9</idno><idno type="DOI">10.1016/S0040-6090(00)01069-5</idno><idno type="PII">S0040-6090(00)01069-5</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0040-6090</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Atomistic simulations</term><term>KNbO3</term><term>Perovskites</term><term>Surface and interface states</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The O-terminated KNbO3 (110) surface is modeled using a semi-empirical shell model and two different short-range interatomic potentials. We find this surface to be unstable with respect to a strong reconstruction and K-termination. This conclusion is confirmed by preliminary calculations using the ab initio linear combination of atomic orbitals (LCAO) formalism.</div></front></TEI><affiliations><list><country><li>Allemagne</li><li>Canada</li><li>États-Unis</li></country><region><li>Bade-Wurtemberg</li><li>District de Stuttgart</li></region><settlement><li>Stuttgart</li></settlement></list><tree><country name="États-Unis"><noRegion><name sortKey="Heifets, E" sort="Heifets, E" uniqKey="Heifets E" first="E." last="Heifets">E. Heifets</name></noRegion></country><country name="Allemagne"><noRegion><name sortKey="Kotomin, E" sort="Kotomin, E" uniqKey="Kotomin E" first="E." last="Kotomin">E. Kotomin</name></noRegion><name sortKey="Kotomin, E" sort="Kotomin, E" uniqKey="Kotomin E" first="E." last="Kotomin">E. Kotomin</name></country><country name="Canada"><noRegion><name sortKey="Jacobs, P W M" sort="Jacobs, P W M" uniqKey="Jacobs P" first="P. W. M." last="Jacobs">P. W. M. Jacobs</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Amerique/explor/CaltechV1/Data/Main/Exploration
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000537 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd -nk 000537 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Amerique
|area= CaltechV1
|flux= Main
|étape= Exploration
|type= RBID
|clé= ISTEX:EB67661BD09D2B524B855FAD11A48DB23FBB0DF9
|texte= Calculations of the atomic structure of the KNbO3 (110) surface
}}
| This area was generated with Dilib version V0.6.32. |  |