dc.contributor.author | SANVITO, STEFANO | en |
dc.date.accessioned | 2017-01-13T11:20:40Z | |
dc.date.available | 2017-01-13T11:20:40Z | |
dc.date.issued | 2016 | en |
dc.date.submitted | 2016 | en |
dc.identifier.citation | Dolui K, Sanvito S, Dimensionality-driven phonon softening and incipient charge density wave instability in TiS<inf>2</inf>, EPL, 115, 4, 2016, 47001- | en |
dc.identifier.other | Y | en |
dc.description.abstract | Density functional theory and density functional perturbation theory are used to
investigate the electronic and vibrational properties of TiS
2
. Within the local density approxima-
tion the material is a semimetal both in the bulk and in the monolayer form. Most interestingly
we observe a Kohn anomaly in the bulk phonon dispersion, which turns into a charge density
wave instability when TiS
2
is thinned to less than four monolayers. Such instability, however,
disappears when one calculates the electronic structure with a functional, such as the LDA+
U
,
which returns an insulating ground state. In this situation charge-doping or strain does not bring
back the charge density wave instability, whereas the formation of the TiSSe alloy does. | en |
dc.description.sponsorship | This work is supported by CRANN. We thank the Trin-
ity Centre for High Performance Computing (TCHPC) for
the computational resources provided. | en |
dc.format.extent | 47001 | en |
dc.relation.ispartofseries | EPL | en |
dc.relation.ispartofseries | 115 | en |
dc.relation.ispartofseries | 4 | en |
dc.rights | Y | en |
dc.title | Dimensionality-driven phonon softening and incipient charge density wave instability in TiS<inf>2</inf> | en |
dc.type | Journal Article | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.rssinternalid | 141046 | en |
dc.identifier.doi | http://dx.doi.org/10.1209/0295-5075/115/47001 | en |
dc.rights.ecaccessrights | openAccess | |
dc.identifier.rssuri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84991670431&doi=10.1209%2f0295-5075%2f115%2f47001&partnerID=40&md5=a9211364d3bff7c3b13d203ddd52ab1d | en |
dc.identifier.orcid_id | 0000-0002-1203-0077 | en |
dc.identifier.uri | http://hdl.handle.net/2262/78723 | |