Journal
PHYSICAL REVIEW B
Volume 92, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.92.085137
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Funding
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Fonds de Recherche du Quebec - Nature et Technologies (FRQNT)
- Regroupement quebecois sur les materiaux de pointe (RQMP)
- FRS-FNRS through a FRIA fellowship
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The renormalization of the band structure at zero temperature due to electron-phonon coupling is explored in diamond, BN, LiF, and MgO crystals. We implement a dynamical scheme to compute the frequency-dependent self-energy and the resulting quasiparticle electronic structure. Our calculations reveal the presence of a satellite band below the Fermi level of LiF and MgO. We show that the renormalization factor (Z), which is neglected in the adiabatic approximation, can reduce the zero-point renormalization (ZPR) by as much as 40%. Anharmonic effects in the renormalized eigenvalues at finite atomic displacements are explored with the frozen-phonon method. We use a nonperturbative expression for the ZPR, going beyond the Allen-Heine-Cardona theory. Our results indicate that high-order electron-phonon coupling terms contribute significantly to the zero-point renormalization for certain materials.
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