dc.contributor.author | Kuklin, Mikhail | |
dc.contributor.author | Bazhenov, Andrey | |
dc.contributor.author | Honkala, Karoliina | |
dc.contributor.author | Tosoni, Sergio | |
dc.contributor.author | Pacchioni, Gianfranco | |
dc.contributor.author | Häkkinen, Hannu | |
dc.date.accessioned | 2017-05-11T06:19:12Z | |
dc.date.available | 2017-05-11T06:19:12Z | |
dc.date.issued | 2017 | |
dc.identifier.citation | Kuklin, M., Bazhenov, A., Honkala, K., Tosoni, S., Pacchioni, G., & Häkkinen, H. (2017). Structure and dynamics of CaO films: A computational study of an effect of external static electric field. <i>Physical Review B</i>, <i>95</i>(16), Article 165423. <a href="https://doi.org/10.1103/PhysRevB.95.165423" target="_blank">https://doi.org/10.1103/PhysRevB.95.165423</a> | |
dc.identifier.other | CONVID_26994357 | |
dc.identifier.other | TUTKAID_73731 | |
dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/53880 | |
dc.description.abstract | Oxide films play a significant role in a wide range of industrial fields, mostly due to the thickness-dependent
variation of their properties. Recently, it has been proposed based on the experimental study that carrier transport
in CaO films proceeds via strong phonon excitations with a variable signal depending on the film thickness.
In this paper, we report a detailed investigation in the frame of the density functional theory of structural and
electronic properties of freestanding and Mo(100)-supported CaO films, as well as phonons therein, as functions
of the film thickness and intensity of the external static electric field. Our calculations demonstrate that phonon
frequencies negligibly depend on the external electric field. A small gradual increase of the energy of CaO
phonons upon increase of the film thickness was found to be in line with earlier experimental findings. The
effect of Mo support was observed in the systematic decrease of the energy of phonons. The applied electric
field showed a minor effect on the structure of CaO films, whereas electronic properties of the oxide were
significantly affected. In particular, the band gap of CaO films was found to gradually decrease with the growing
intensity of the external electric field, while the effect is a more pronounced for thicker films. Overall, our paper
provides innovative insights into the mechanism of electron transport and electronic properties of CaO films
that might lead to new potential applications of oxide materials. | |
dc.language.iso | eng | |
dc.publisher | American Physical Society | |
dc.relation.ispartofseries | Physical Review B | |
dc.subject.other | CaO films | |
dc.subject.other | electronic properties | |
dc.subject.other | external electric field | |
dc.title | Structure and dynamics of CaO films: A computational study of an effect of external static electric field | |
dc.type | article | |
dc.identifier.urn | URN:NBN:fi:jyu-201705092250 | |
dc.contributor.laitos | Fysiikan laitos | fi |
dc.contributor.laitos | Kemian laitos | fi |
dc.contributor.laitos | Department of Physics | en |
dc.contributor.laitos | Department of Chemistry | en |
dc.contributor.oppiaine | Fysikaalinen kemia | fi |
dc.contributor.oppiaine | Nanoscience Center | fi |
dc.contributor.oppiaine | Physical Chemistry | en |
dc.contributor.oppiaine | Nanoscience Center | en |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
dc.date.updated | 2017-05-09T12:15:05Z | |
dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
dc.description.reviewstatus | peerReviewed | |
dc.relation.issn | 2469-9950 | |
dc.relation.numberinseries | 16 | |
dc.relation.volume | 95 | |
dc.type.version | publishedVersion | |
dc.rights.copyright | © 2017 American Physical Society. Published in this repository with the kind permission of the publisher. | |
dc.rights.accesslevel | openAccess | fi |
dc.subject.yso | ohutkalvot | |
dc.subject.yso | sähköiset ominaisuudet | |
dc.subject.yso | fononit | |
dc.subject.yso | sähkökentät | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p16644 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p19648 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p28089 | |
jyx.subject.uri | http://www.yso.fi/onto/yso/p8138 | |
dc.relation.doi | 10.1103/PhysRevB.95.165423 | |
dc.type.okm | A1 | |