Adequacy of damped dynamics to represent the electron-phonon interaction in solids
Abstract
In time-dependent density functional theory and Ehrenfest dynamics are used to calculate the electronic excitations produced by a moving Ni ion in a Ni crystal in the case of energetic MeV range (electronic stopping power regime), as well as thermal energy meV range (electron-phonon interaction regime). Results at high energy compare well to experimental databases of stopping power, and at low energy the electron-phonon interaction strength determined in this way is very similar to the linear response calculation and experimental measurements. Our approach to electron-phonon interaction as an electronic stopping process provides the basis for a unified framework to perform classical molecular dynamics of ion-solid interaction with ab initio type nonadiabatic terms in a wide range of energies.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1377789
- Alternate Identifier(s):
- OSTI ID: 1223736; OSTI ID: 1265892
- Report Number(s):
- LLNL-JRNL-736162
Journal ID: ISSN 1098-0121; PRBMDO
- Grant/Contract Number:
- AC52-07NA27344; AC05-00OR22725; AC52-06NA25396; 2014ORNL1026
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 92; Journal Issue: 14; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE
Citation Formats
Caro, A., Correa, A. A., Tamm, A., Samolyuk, G. D., and Stocks, G. M. Adequacy of damped dynamics to represent the electron-phonon interaction in solids. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.144309.
Caro, A., Correa, A. A., Tamm, A., Samolyuk, G. D., & Stocks, G. M. Adequacy of damped dynamics to represent the electron-phonon interaction in solids. United States. https://doi.org/10.1103/PhysRevB.92.144309
Caro, A., Correa, A. A., Tamm, A., Samolyuk, G. D., and Stocks, G. M. Fri .
"Adequacy of damped dynamics to represent the electron-phonon interaction in solids". United States. https://doi.org/10.1103/PhysRevB.92.144309. https://www.osti.gov/servlets/purl/1377789.
@article{osti_1377789,
title = {Adequacy of damped dynamics to represent the electron-phonon interaction in solids},
author = {Caro, A. and Correa, A. A. and Tamm, A. and Samolyuk, G. D. and Stocks, G. M.},
abstractNote = {In time-dependent density functional theory and Ehrenfest dynamics are used to calculate the electronic excitations produced by a moving Ni ion in a Ni crystal in the case of energetic MeV range (electronic stopping power regime), as well as thermal energy meV range (electron-phonon interaction regime). Results at high energy compare well to experimental databases of stopping power, and at low energy the electron-phonon interaction strength determined in this way is very similar to the linear response calculation and experimental measurements. Our approach to electron-phonon interaction as an electronic stopping process provides the basis for a unified framework to perform classical molecular dynamics of ion-solid interaction with ab initio type nonadiabatic terms in a wide range of energies.},
doi = {10.1103/PhysRevB.92.144309},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 14,
volume = 92,
place = {United States},
year = {Fri Oct 16 00:00:00 EDT 2015},
month = {Fri Oct 16 00:00:00 EDT 2015}
}
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Works referencing / citing this record:
Anisotropy of electronic stopping power in graphite
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