- Abstract:
-
We introduce a technique based on the spatial localization of electron and phonon Wannier functions to perform first-principles calculations of the electron-phonon interaction with an ultradense sampling of the Brillouin zone. After developing the basic theory, we describe the practical implementation within a density-functional framework. The proposed method is illustrated by considering a virtual crystal model of boron-doped diamond. For this test case, we first discuss the spatial localiza...
Expand abstract - Publisher copy:
- 10.1103/PhysRevB.76.165108
-
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- Journal:
- Physical Review B - Condensed Matter and Materials Physics
- Volume:
- 76
- Issue:
- 16
- Publication date:
- 2007-10-04
- DOI:
- EISSN:
-
1550-235X
- ISSN:
-
1098-0121
- URN:
-
uuid:5bb31a29-3157-4a82-a594-71ffa25f4a4d
- Source identifiers:
-
178528
- Local pid:
- pubs:178528
- Language:
- English
- Copyright date:
- 2007
Journal article
Electron-phonon interaction using Wannier functions
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