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Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization

Journal Article · · Physical Review Letters
 [1];  [2];  [3];  [4];  [4];  [2]
  1. Univ. of Texas at Austin, TX (United States); The University of Texas at Austin
  2. Univ. of Texas at Austin, TX (United States)
  3. Univ. of Macau (China)
  4. Univ. of the Basque Country UPV/EHU (Spain); Donostia International Physics Center (DIPC) (Spain); Univ. of the Basque Country UPV/EHU, Biscay (Spain)
+ Show Author Affiliations
Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons form localized polarons. Here, we develop a self-consistent, many-body Green’s function theory of band structure renormalization that incorporates localization and self-trapping. Here, we show that the present approach reduces to the Allen-Heine theory in the weak-coupling limit, and to total energy calculations of self-trapped polarons in the strong-coupling limit. To demonstrate this methodology, we reproduce the path-integral results of Feynman and diagrammatic Monte Carlo calculations for the Fröhlich model at all couplings, and we calculate the zero point renormalization of the band gap of an ionic insulator including polaronic effects.
Research Organization:
Univ. of Texas, Austin, TX (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; SC0020129
OSTI ID:
1881922
Alternate ID(s):
OSTI ID: 1881057
OSTI ID: 1903340
Journal Information:
Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 7 Vol. 129; ISSN 0031-9007
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Density functional theory
Electron-phonon coupling
Electronic structure
First-principles calculations
Green's function methods
Polarons