dc.contributor.author | Sanvito, Stefano | |
dc.contributor.author | Roychoudhury, Subhayan | |
dc.date.accessioned | 2019-11-15T11:10:32Z | |
dc.date.available | 2019-11-15T11:10:32Z | |
dc.date.issued | 2018 | |
dc.date.submitted | 2018 | en |
dc.identifier.citation | Roychoudhury, S. & Sanvito, S., Spin-phonon coupling parameters from maximally localized Wannier functions and first-principles electronic structure: Single-crystal durene, Physical Review B, 98, 12, 2018, 125204 | en |
dc.identifier.other | Y | |
dc.identifier.uri | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.125204 | |
dc.identifier.uri | http://hdl.handle.net/2262/90698 | |
dc.description | PUBLISHED | en |
dc.description.abstract | Spin-orbit interaction is an important vehicle for spin relaxation. At finite temperature lattice vibrations modulate the spin-orbit interaction and thus generate a mechanism for spin-phonon coupling, which needs to be incorporated in any quantitative analysis of spin transport. Starting from a density functional theory ab initio electronic structure, we calculate spin-phonon matrix elements over the basis of maximally localized Wannier functions. Such coupling terms form an effective Hamiltonian to be used to extract thermodynamic quantities, within a multiscale approach particularly suitable for organic crystals. The symmetry of the various matrix elements is analyzed by using the Γ-point phonon modes of a one-dimensional chain of Pb atoms. Then the method is employed to extract the spin-phonon coupling of solid durene, a high-mobility crystal organic semiconductor. Owing to the small masses of carbon and hydrogen spin orbit is weak in durene and so is the spin-phonon coupling. Most importantly, we demonstrate that the largest contribution to the spin-phonon interaction originates from Holstein-like phonons, namely, from internal molecular vibrations. | en |
dc.format.extent | 125204 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Physical Review B; | |
dc.relation.ispartofseries | 98; | |
dc.relation.ispartofseries | 12; | |
dc.rights | Y | en |
dc.subject | Electron-phonon coupling | en |
dc.subject | Electronic structure | en |
dc.subject | Organic electronics | en |
dc.subject | Spin diffusion | en |
dc.subject | Spin relaxation | en |
dc.subject | Spin-orbit coupling | en |
dc.subject | Spintronics | en |
dc.subject | Organic semiconductors | en |
dc.title | Spin-phonon coupling parameters from maximally localized Wannier functions and first-principles electronic structure: Single-crystal durene | en |
dc.type | Journal Article | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | |
dc.identifier.rssinternalid | 198413 | |
dc.identifier.doi | 10.1103/PhysRevB.98.125204 | |
dc.rights.ecaccessrights | openAccess | |
dc.identifier.orcid_id | 0000-0002-0291-715X | |