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Портал Begell Электронная Бибилиотека e-Книги Журналы Справочники и Сборники статей Коллекции

FIRST-PRINCIPLES CALCULATIONS OF ELECTRON-PHONON SCATTERING

DOI: 10.1615/AnnualRevHeatTransfer.2014007320
pages 333-383

Jelena Sjakste
Laboratoire des Solides Irradiés, Ecole Polytechnique, CEA-DSM-IRAMIS, CNRS UMR 7642, 91120 Palaiseau, France

Iurii Timrov
Laboratoire des Solides Irradiés, Ecole Polytechnique, CEA-DSM-IRAMIS, CNRS UMR 7642, 91120 Palaiseau, France

Paola Gava
Laboratoire des Solides Irradiés, Ecole Polytechnique, CEA-DSM-IRAMIS, CNRS UMR 7642, 91120 Palaiseau, France

Natalio Mingo
CEA-Grenoble, 17 rue des Martyrs, 38054 Grenoble, France

Nathalie Vast
Laboratoire des Solides Irradiés, Ecole Polytechnique, CEA-DSM-IRAMIS, CNRS UMR 7642, 91120 Palaiseau, France


Ключевые слова: electron-phonon scattering, density functional theory, density functional perturbation theory, transport, deformation potentials, intervalley scattering, intravalley scattering

Аннотация

The methods to calculate electron-phonon coupling from first principles and their present role in the simulation of thermoelectric properties are reviewed. The various kinds of electron-phonon scattering processes are exposed in a pedagogical way, as well as the different experiments by which they manifest themselves. The distinction between the deformation potential theory and the ab initio theoretical framework to compute electron-phonon scattering rates is explained, and the results obtained during the last several years are reviewed. The link between these calculated scattering rates and the experimentally measured quantities, such as the broadening of spectral lines or the determination of relaxation times, is clarified. The key role of data produced ab initio, as imput parameters in the simulation of thermoelectric properties of materials, is illustrated. Finally, challenges and open problems in the calculation of the electron-phonon coupling without adjustable parameters are critically examined.

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