2026-09-21T15:55:13Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:dtx5k-64229 2026-08-18T09:05:10Z community-mcarchive openaire_data

Poliukhin, Aleksandr Poliukhin, Aleksandr Aubry, Corto Babs Bastonero, Lorenzo Marzari, Nicola 2026-08-18 <p>Resonant Raman spectroscopy probes, in a single measurement, how electrons and phonons couple in a material. While density-functional theory (DFT) typically reproduces well phonon frequencies, resonant Raman intensities hinge on electron-phonon matrix elements and electronic transitions that are far more sensitive to the underlying exchange-correlation approximation, yet accessible so far only for a handful of semilocal functionals. Here, we introduce a general finite-difference framework that computes resonant Raman tensors for any electronic-structure method able to deliver forces, eigenvalues, and wavefunctions. Applying it to graphene and monolayer MoS<sub>2</sub> with hybrid functionals and meta-GGAs, we show that these methods systematically enhance electron-phonon couplings relative to semilocal DFT, reflecting reduced dielectric overscreening. Accurate intensities require eigenvalues and electron-phonon matrix elements to be treated consistently at the same level of theory; among the approaches tested, hybrid functionals agree best with experiment, opening the door to systematic beyond-DFT Raman characterization of 2D materials.</p> application/gzip application/octet-stream https://doi.org/10.24435/materialscloud:dx-md oai:materialscloud.org:dtx5k-64229 mcid:2026.162 eng Materials Cloud https://doi.org/10.48550/arXiv.2608.00269 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:xj-n4 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Resonant Raman electron-phonon coupling Beyond-DFT Resonant Raman spectroscopies beyond density-functional theory info:eu-repo/semantics/other