Dimensionality-driven phonon softening and incipient charge density wave instability in TiS<inf>2</inf>
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-Download Item:
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.
Author's Homepage:
http://people.tcd.ie/sanvitos
Author: SANVITO, STEFANO
Type of material:
Journal ArticleCollections
Series/Report no:
EPL115
4
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Full text availableDOI:
http://dx.doi.org/10.1209/0295-5075/115/47001Metadata
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