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Electron-phonon int...
Electron-phonon interaction within classical molecular dynamics
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- Tamm, A. (författare)
- Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA.;Univ Tartu, Inst Technol, IMS Lab, EE-50411 Tartu, Estonia.
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- Samolyuk, G. (författare)
- Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN USA.
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- Correa, A. A. (författare)
- Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
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- Klintenberg, Mattias (författare)
- Uppsala universitet,Materialteori
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- Aabloo, A. (författare)
- Univ Tartu, Inst Technol, IMS Lab, EE-50411 Tartu, Estonia.
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- Caro, A. (författare)
- Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA.
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Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA;Univ Tartu, Inst Technol, IMS Lab, EE-50411 Tartu, Estonia. Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN USA. (creator_code:org_t)
- 2016
- 2016
- Engelska.
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Ingår i: PHYSICAL REVIEW B. - 2469-9950. ; 94:2
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We present a model for nonadiabatic classical molecular dynamics simulations that captures with high accuracy the wave-vector q dependence of the phonon lifetimes, in agreement with quantum mechanics calculations. It is based on a local view of the e-ph interaction where individual atom dynamics couples to electrons via a damping term that is obtained as the low-velocity limit of the stopping power of a moving ion in a host. The model is parameter free, as its components are derived from ab initio-type calculations, is readily extended to the case of alloys, and is adequate for large-scale molecular dynamics computer simulations. We also show how this model removes some oversimplifications of the traditional ionic damped dynamics commonly used to describe situations beyond the Born-Oppenheimer approximation.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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