53 citations · 273 across the 15 of their papers we have counts for
12 papers · 1 filter
Watching Polarons Form in Real Time
Victor Garcia-Herrero, Christoph Emeis, Zhenbang Dai +3
Polaron formation in pump-probe experiments is an inherently non-equilibrium phenomenon, driven by the ultrafast coupled dynamics of electrons and phonons, and culminating in the e…
Symmetry-protected topological polarons
Kaifa Luo, Jon Lafuente-Bartolome, Feliciano Giustino
Emergent quasiparticles in solids often exhibit unique topological properties as a result of the complex interplay between charge, orbital, spin and lattice degrees of freedom. Amo…
Polarons from first principles
Zhenbang Dai, Jon Lafuente-Bartolome, Feliciano Giustino
This article reviews recent theoretical developments in the ab initio study of polarons in materials. The polaron is an emergent quasiparticle that arises from the interaction betw…
Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
Zhenbang Dai, Donghwan Kim, Jon Lafuente-Bartolome +1
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic pro…
Topological polarons in halide perovskites
Jon Lafuente-Bartolome, Chao Lian, Feliciano Giustino
Halide perovskites emerged as a revolutionary family of high-quality semiconductors for solar energy harvesting and energy-efficient lighting. There is mounting evidence that the e…
Theory of excitonic polarons: From models to first-principles calculations
Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome +1
Excitons are neutral excitations that are composed of electrons and holes bound together by their attractive Coulomb interaction. The electron and the hole forming the exciton also…
Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings
Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome +1
Excitons consist of electrons and holes held together by their attractive Coulomb interaction. Although excitons are neutral excitations, spatial fluctuations in their charge densi…
Electron-phonon physics from first principles using the EPW code
Hyungjun Lee, Samuel Poncé, Kyle Bushick +13
EPW is an open-source software for calculations of electron-phonon interactions and related materials properties. The code combines density functional perturba…
Ab initio self-consistent many-body theory of polarons at all couplings
Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio +3
We present a theoretical framework to describe polarons from first principles within a many-body Green's function formalism. Starting from a general electron-phonon Hamiltonian, we…
Unified approach to polarons and phonon-induced band structure renormalization
Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio +3
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 appr…
Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem
Jon Lafuente-Bartolome, Idoia G. Gurtubay, Asier Eiguren
We outline a numerical procedure to incorporate the crystal symmetries in the Helmholtz Fermi-surface harmonics basis set, which are the solutions of the Helmholtz equation defined…
Emergence of large non-adiabatic effects induced by the electron-phonon interaction on the complex vibrational quasi-particle spectrum of the doped monolayer MoS
Peio Garcia-Goiricelaya, Jon Lafuente-Bartolome, Idoia G. Gurtubay +1
We present a comprehensive first-principles analysis of the non-adiabatic effects due to the electron-phonon interaction on the vibrational spectrum of the electron-doped monolayer…