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 Tools annual

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 monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

We present a computational study of the layered copper oxychloride[CuCl]LaNb(2)O(7) that has been recently proposed as a spin-1/2 frustratedsquare lattice compound. Our results evidence an orbitally degenerate groundstate for the reported tetragonal crystal structure and reveal aJahn-Teller-type structural distortion. This distortion heavily changes thelocal environment of copper -- CuO(2)Cl(2) plaquettes are formed instead ofCuO(2)Cl(4) octahedra -- and restores the single-orbital scenario typical forcopper oxides and oxyhalides. The calculated distortion is consistent with theavailable diffraction data and the experimental results on the electric fieldgradients for the Cu and Cl sites. The band structure suggests a complexthree-dimensional spin model with the interactions up to the fourth neighbors.Despite the layered structure of (CuCl)LaNb(2)O(7), the spin system haspronounced one-dimensional features. Yet, sizable interchain interactions leadto the strong frustration and likely cause the spin-gap behavior. Computationalestimates of individual exchange couplings are in qualitative agreement withthe experimental data.

Structural distortion and frustrated magnetic interactions in the layered copper oxychloride [CuCl]LaNb(2)O(7)