The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies k (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. (2000) 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 infra-red active phonons. We also compare the retarded and time-ordered cumulant treatments: they are equivalent for the Fröhlich Hamiltonian, and only slightly differ in first-principles electron-phonon results for wide-band gap materials.

We develop a simple method to study the zero-point and thermally renormalized electron energy ε kn (T ) for kn the conduction band minimum or valence maximum in polar semiconductors. We use the adiabatic approximation, including an imaginary broadening parameter iδ to supress noise in the density-functional integrations. The finite δ also eliminates the polar divergence which is an artifact of the adiabatic approximation. Nonadiabatic Fröhlich polaron methods then provide analytic expressions for the missing part of the contribution of the problematic optical phonon mode. We use this to correct the renormalization obtained from the adiabatic approximation. Test calculations are done for zincblende GaN for an 18×18×18 integration grid. The Fröhlich correction is of order -0.02 eV for the zero-point energy shift of the conduction band minimum, and +0.03 eV for the valence band maximum; the correction to renormalization of the 3.28 eV gap is -0.05 eV, a significant fraction of the total zero point renormalization of -0.15 eV.

It is well known that boundary conditions on quantum fields produce divergences in the renormalized energy-momentum tensor near the boundaries. Although irrelevant for the computation of Casimir forces between different bodies, the self-energy couples to gravity, and the divergences may, in principle, generate large gravitational effects. We present an analysis of the problem in the context of quantum field theory in curved spaces. Our model consists of a quantum scalar field coupled to a classical field that, in a certain limit, imposes Dirichlet boundary conditions on the quantum field. We show that the model is renormalizable and that the divergences in the renormalized energy-momentum tensor disappear for sufficiently smooth interfaces.

The discovery of superconductivity and correlated electronic states in the flat bands of twisted bilayer graphene has raised a lot of excitement. Flat bands also occur in multilayer graphene flakes that present rhombohedral (ABC) stacking order on many consecutive layers. Although Bernal-stacked (AB) graphene is more stable, long-range ABC-ordered flakes involving up to 50 layers have been surprisingly observed in natural samples. Here, we present a microscopic atomistic model, based on first-principles density functional theory calculations, that demonstrates how shear stress can produce long-range ABC order. A stress-angle phase diagram shows under which conditions ABC-stacked graphene can be obtained, providing an experimental guide for its synthesis.