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 Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Transition metal dichalcogenides are rich in their structural phases, e.g.1T-TaS2 and 1T-TaSe2 form charge density wave (CDW) under low temperature withinteresting and exotic properties. Here, we present a systematic study ofdifferent structures in two-dimensional TaX2 (X=S, Se, Te) using densityfunctional theory calculations with consideration of van der Waals interaction.All the normal phases present metal characteristics with various ground stateand magnetic properties. The lattice reconstruction of CDW drastically affectsthe electronic and structural characteristics of 1T-TaS2 and 1T-TaSe2, leadingto a transition from metal to insulator and an emergence of magnetic momentwithin periodic atomic clusters called the Star of David. The evaluatedHeisenberg couplings indicate the weak ferromagnetic coupling between theclusters in monolayer. Furthermore, in bilayer commensurate CDW cases, we findintriguing phenomenon of the varying magnetic properties with differentstacking orders. The magnetic moment in each layer disappears when two layersare coupled, but may sustain in certain stackings of interlayerantiferromagnetic configurations.

Two-dimensional charge density wave TaX$_2$ (X=S, Se, Te) from first principles