English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We study the structural, electronic and vibrational properties ofsingle-layer 1TNbSe$_2$ from first principles. Within the generalized gradientapproximation, the 1T polytype is highly unstable with respect to the 2H. TheDFT+U method improves the stability of the 1T phase, explaining its detectionin experiments. A charge density wave occurs with a$\sqrt{13}\times\sqrt{13}~R30^{\circ}$ periodicity, in agreement with STM data.At $U=0$, the David-star reconstruction displays a flat band below the Fermilevel with a marked d$_{z^2-r^2}$ orbital character of the central Nb. TheHubbard interaction induces a magnetic Mott insulating state. Magnetismdistorts the lattice around the central Nb atom in the star, reduces thehybridization between the central Nb d$_{z^2-r^2}$ orbital and the neighbouringSe p-states and lifts in energy the flat band becoming non-bonding. Thiscooperative lattice and magnetic effect amplifies the Mott gap. Single-layer1TNbSe$_2$ is then a phonon-assisted spin-$1/2$ Magnetic Mott insulator.

Phonon-assisted magnetic Mott-insulating state in the charge density wave phase of single-layer 1TNbSe2