First-principles dynamics of electrons and phonons

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational framework, focusing on perturbative treatments of scattering, dyna...

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Veröffentlicht in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2016-11, Vol.89 (11), p.1-15, Article 239
1. Verfasser: Bernardi, Marco
Format: Artikel
Sprache:eng
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Zusammenfassung:First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational framework, focusing on perturbative treatments of scattering, dynamics, and transport of electrons and phonons. Application of these first-principles calculations in electronics, lighting, spectroscopy, and renewable energy are discussed.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2016-70399-4