Erratum: Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization [Phys. Rev. Lett. 129, 076402 (2022)].

This corrects the article DOI: 10.1103/PhysRevLett.129.076402.

Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization.

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. 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.

Structural characterization of slightly boron-deficient LiB, LiB0.9 and LiB0.8, under pressure.

Results of computational investigations of two slightly boron-deficient lithium borides, LiB(0.9) and LiB(0.8), under pressure are reported. Structure predictions based on particle swarm optimization reveal that at low pressure both compositions adopt chain structures, as stoichiometric 1 : 1 LiB. With increasing pressure both undergo phase transitions to layered arrangements. The evolution of the structural parameters of these stoichiometries as a function of pressure and the results obtained from the enthalpies indicate that boron-deficient structures are more favoured than 1 : 1 LiB, even at zero pressure. Moreover, as pressure is increased a larger deficiency in B seems to be favoured.