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

I study the experimentally observed metal-to-metal structural phasetransition in NaTiO$_2$ using density functional calculations. I do not findthe previously proposed low-temperature structure energetically favorable withrespect to the high-temperature rhombohedral structure. The calculated phonondispersions of the rhombohedral phase show dynamical instabilities at severalinequivalent parts of the Brillouin zone, including at the wavevector$(\frac{1}{2},\frac{1}{5},\frac{1}{5})$. These instabilities lead to monoclinicstructures without inversion symmetry that are modulated along all threedirections. The calculated electronic structures show that a local bondinginstability of the Ti $3d$ states is associated with the structural transition.

Modulated, three-directional, and polar structural instability in layered $d^1$ NaTiO$_2$