Spin-phonon coupling parameters from maximally localized Wannier functions and first-principles electronic structure: Single-crystal durene
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2018Access:
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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, 125204Download Item:
PhysRevB.98.125204.pdf (PDF) 1.289Mb
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.
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https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.125204http://hdl.handle.net/2262/90698
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http://people.tcd.ie/sanvitosDescription:
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Author: Sanvito, Stefano; Roychoudhury, Subhayan
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Journal ArticleURI:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.125204http://hdl.handle.net/2262/90698
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Physical Review B;98;
12;
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Full text availableKeywords:
Electron-phonon coupling, Electronic structure, Organic electronics, Spin diffusion, Spin relaxation, Spin-orbit coupling, Spintronics, Organic semiconductorsDOI:
10.1103/PhysRevB.98.125204Licences: