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 present in full detail a newly developed formalism enabling densityfunctional perturbation theory (DFPT) calculations from a DFT+$U$ ground state.The implementation includes ultrasoft pseudopotentials and is valid for bothinsulating and metallic systems. It aims at fully exploiting the versatility ofDFPT combined with the low-cost DFT+$U$ functional. This allows to avoidcomputationally intensive frozen-phonon calculations when DFT+$U$ is used toeliminate the residual electronic self-interaction from approximate functionalsand to capture the localization of valence electrons e.g. on $d$ or $f$ states.In this way, the effects of electronic localization (possibly due tocorrelations) are consistently taken into account in the calculation ofspecific phonon modes, Born effective charges, dielectric tensors and inquantities requiring well converged sums over many phonon frequencies, asphonon density of states and free energies. The new computational tool isapplied to two representative systems, namely CoO, a prototypical transitionmetal monoxide and LiCoO$_2$, a material employed for the cathode of Li-ionbatteries. The results show the effectiveness of our formalism to capture in aquantitatively reliable way the vibrational properties of systems withlocalized valence electrons.

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials