TY - JOUR

T1 - Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators

T2 - Cumulants applied to the full first-principles theory and the Fröhlich polaron

AU - Nery, Jean Paul

AU - Allen, Philip B.

AU - Antonius, Gabriel

AU - Reining, Lucia

AU - Miglio, Anna

AU - Gonze, Xavier

PY - 2018/3/22

Y1 - 2018/3/22

N2 - The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies ϵk(T). Other consequences of interactions, visible in angle-resolved photoemission spectroscopy (ARPES) experiments, are broadening of QP peaks and appearance of sidebands, contained in the electron spectral function A(k,ω)=-mGR(k,ω)/π, where GR is the retarded Green's function. Electronic structure codes (e.g., using density-functional theory) are now available that compute the shifts and start to address broadening and sidebands. Here we consider MgO and LiF, and determine their nonadiabatic Migdal self-energy. The spectral function obtained from the Dyson equation makes errors in the weight and energy of the QP peak and the position and weight of the phonon-induced sidebands. Only one phonon satellite appears, with an unphysically large energy difference (larger than the highest phonon energy) with respect to the QP peak. By contrast, the spectral function from a cumulant treatment of the same self-energy is physically better, giving a quite accurate QP energy and several satellites approximately spaced by the LO phonon energy. In particular, the positions of the QP peak and first satellite agree closely with those found for the Fröhlich Hamiltonian by Mishchenko et al. [Phys. Rev. B 62, 6317 (2000)PRBMDO0163-182910.1103/PhysRevB.62.6317] using diagrammatic Monte Carlo. We provide a detailed comparison between the first-principles MgO and LiF results and those of the Fröhlich Hamiltonian. Such an analysis applies widely to materials with infrared(IR)-active phonons.

AB - The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies ϵk(T). Other consequences of interactions, visible in angle-resolved photoemission spectroscopy (ARPES) experiments, are broadening of QP peaks and appearance of sidebands, contained in the electron spectral function A(k,ω)=-mGR(k,ω)/π, where GR is the retarded Green's function. Electronic structure codes (e.g., using density-functional theory) are now available that compute the shifts and start to address broadening and sidebands. Here we consider MgO and LiF, and determine their nonadiabatic Migdal self-energy. The spectral function obtained from the Dyson equation makes errors in the weight and energy of the QP peak and the position and weight of the phonon-induced sidebands. Only one phonon satellite appears, with an unphysically large energy difference (larger than the highest phonon energy) with respect to the QP peak. By contrast, the spectral function from a cumulant treatment of the same self-energy is physically better, giving a quite accurate QP energy and several satellites approximately spaced by the LO phonon energy. In particular, the positions of the QP peak and first satellite agree closely with those found for the Fröhlich Hamiltonian by Mishchenko et al. [Phys. Rev. B 62, 6317 (2000)PRBMDO0163-182910.1103/PhysRevB.62.6317] using diagrammatic Monte Carlo. We provide a detailed comparison between the first-principles MgO and LiF results and those of the Fröhlich Hamiltonian. Such an analysis applies widely to materials with infrared(IR)-active phonons.

UR - http://www.scopus.com/inward/record.url?scp=85044429851&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.97.115145

DO - 10.1103/PhysRevB.97.115145

M3 - Article

AN - SCOPUS:85044429851

VL - 97

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 11

M1 - 115145

ER -