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

Using density functional plus dynamical mean-field theory method (DFT+DMFT)with full self-consistency over the charge density, we study the effect ofelectronic correlations on the electronic structure, magnetic properties,orbital-dependent band renormalizations, and Fermi surface of the tetragonalphase of bulk FeS. We perform a direct structural optimization of the $P_4/nmm$crystal structure of paramagnetic FeS, with respect to the lattice constant $a$and the internal coordinate $z_\mathrm{S}$ of atom S. Our results show ananomalous sensitivity of the electronic structure and magnetic properties ofFeS to fine details of its crystals structure. Upon expansion of the latticevolume, we observe a remarkable change of the electronic structure of FeS whichis associated with a complete reconstruction of the Fermi surface topology(Lifshitz transition). This behavior is ascribed to a correlation-induced shiftof the Van Hove singularity associated with the Fe $t_2$ orbitals at the $M$point across the Fermi level. The Lifshitz phase transition is accompanied by asignificant growth of local magnetic moments and emergence of strongorbital-selective correlations. It is seen as a pronounced anomaly (`kink') inthe total energies upon expansion of the lattice, associated with a remarkableenhancement of compressibility. This behavior is accompanied by anorbital-dependent formation of local moments, a crossover from itinerant tolocalized orbital-selective moment behavior of the Fe $3d$ electrons. Whileexhibiting weak effective mass enhancement of the Fe $3d$ states $m^*/m \sim1.3-1.4$, correlation effects reveal a strong impact on a position of the VanHove singularity at the $M$ point, implying a complex interplay betweenelectronic correlations and band structure effects in FeS.

Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS