Phonon modes and electron–phonon coupling at the FeSe/SrTiO3 interface
- Award ID(s):
- 2011967
- PAR ID:
- 10590401
- Publisher / Repository:
- Springer Nature
- Date Published:
- Journal Name:
- Nature
- Volume:
- 635
- Issue:
- 8038
- ISSN:
- 0028-0836
- Page Range / eLocation ID:
- 332 to 336
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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This work investigates the accuracy, efficiency, and applicability of coarse-grained (CG) atomistic methods in simulation of phonon dynamics. First, we compute and compare phonon dispersion relations in CG models with those in atomically resolved models, using the concurrent atomistic-continuum (CAC). The CG atomistic models using the CAC method are shown to reproduce long-wavelength phonons with great accuracy, while capturing the dynamics of some short-wavelength phonons that are usually inaccessible to CG methods. We then present CG simulation results of the propagation of heat pulses in Si with the interaction between atoms being modelled with the Stillinger-Weber potential; the experimentally observed phonon-focusing patterns in the (1 0 0) and (1 1 1) planes of Si crystals are reproduced. The accuracy and efficiency of the CAC method in CG simulation of acoustic and optical phonon branches are quantified with respect to atomically-resolved molecular dynamics simulations. The applicability and limitations of concurrent multiscale methods in the simulation of phonon transport across atomistic-continuum interface are investigated. Possible ways to overcome the limitations are discussed.more » « less
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