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

Spin-orbit interaction is an important vehicle for spin relaxation. At finitetemperature lattice vibrations modulate the spin-orbit interaction and thusgenerate a mechanism for spin-phonon coupling, which needs to be incorporatedin any quantitative analysis of spin transport. Starting from a densityfunctional theory \textit{ab initio} electronic structure, we calculatespin-phonon matrix elements over the basis of maximally localized Wannierfunctions. Such coupling terms form an effective Hamiltonian to be used toextract thermodynamic quantities, within a multiscale approach particularlysuitable for organic crystals. The symmetry of the various matrix elements areanalyzed by using the $\Gamma$-point phonon modes of a one-dimensional chain ofPb atoms. Then the method is employed to extract the spin-phonon coupling ofsolid durene, a high-mobility crystal organic semiconducting. Owing to thesmall masses of carbon and hydrogen spin-orbit is weak in durene and so is thespin-phonon coupling. Most importantly we demonstrate that the largestcontribution to the spin-phonon interaction originates from Holstein-likephonons, namely from internal molecular vibrations.

physical review. b./physical review. b

Spin-Phonon coupling parameters from maximally localized Wannier  functions and first principles electronic structure: the case of durene  single crystal