A Bethe-Salpeter-style secular equation using DFPT phonons and electron-phonon matrix elements computes polaron wavefunctions, formation energies, and spectra seamlessly for large and small polarons in LiF and Li2O2 without supercells.
Emin, Polarons (Cambridge University Press, Cam- bridge, 2013)
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cond-mat.mtrl-sci 1years
2019 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
Polarons from first principles, without supercells
A Bethe-Salpeter-style secular equation using DFPT phonons and electron-phonon matrix elements computes polaron wavefunctions, formation energies, and spectra seamlessly for large and small polarons in LiF and Li2O2 without supercells.