Related papers: Unified theory of electron-phonon renormalization …
We develop a first-principles theory of phonon-assisted optical absorption in semiconductors and insulators which incorporates the temperature dependence of the electronic structure. We show that the Hall-Bardeen-Blatt theory of indirect…
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…
The Allen-Heine-Cardona theory allows us to calculate phonon-induced electron self-energies from first principles without resorting to the adiabatic approximation. However, this theory has not been able to account for the change of the…
The renormalization of electronic eigenenergies due to electron-phonon coupling is sizable in many materials with light atoms. This effect, often neglected in ab-initio calculations, can be computed using the perturbation-based…
Recently, Zacharias et al [Phys. Rev. Lett. 115, 177401 (2015)] developed a new ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work the zero-point renormalization…
The coupling of atomic vibrations to electronic excitations - traditionally understood to be a source of energy loss in semiconductors - has recently been explored in photosynthetic light harvesting as a means to circumvent dissipation by…
To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the Herzberg-Teller contribution due to the dependence of the electronic transition dipole moment…
We study the linear optical absorption of bulk semiconductors in the presence of a homogeneous constant (dc) electric field with an approach suitable for including excitonic effects while working with many-band models. The absorption…
In crystalline semiconductors, absorption onset sharpness is characterized by temperature dependent Urbach energies. These energies quantify the static, structural disorder causing localized exponential-tail states, and dynamic disorder…
In the past five years enormous progress has been made in the ab initio calculations of the optical response of electrons in semiconductors. The calculations include the Coulomb interaction between the excited electron and the hole left…
For a one-dimensional electron-phonon system we consider the photon absorption involving electronic excitations within the pseudogap energy range. In the framework of the adiabatic approximation for the electron - phonon interactions these…
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…
We present a general harmonic theory for the temperature dependence of phonon-renormalized properties of solids. Firstly, we formulate a perturbation theory in phonon-phonon interactions to calculate the phonon renormalization of physical…
We show how coupling to an Einstein phonon $\omega_E$ affects the absorption peaks seen in the optical conductivity of graphene under a magnetic field $B$. The energies and widths of the various lines are shifted, and additional peaks arise…
We present a framework for obtaining reliable solid-state charge and optical excitations and spectra from optimally-tuned range-separated hybrid density functional theory. The approach, which is fully couched within the formal framework of…
We find for the first time the ground state energy and the optical absorption spectra for N electrons (holes) interacting with each other and with the longitudinal optical (LO) phonons at an arbitrary electron-phonon coupling strength…
Silicon carbide (SiC) is an indirect-gap semiconductor material widely used in electronic and optoelectronic applications. While experimental measurements of the phonon-assisted absorption coefficient of SiC across its indirect gap have…
Many recent experiments investigated potential and attractive means of modifying many-body interactions in two-dimensional materials through time-resolved spectroscopy techniques. However, the role of ultrafast phonon-assisted processes in…
The phase diagram of the half-filled spinless Holstein model for electrons interacting with quantum phonons is derived in three dimensions extending at finite temperature $T$ a variational approach introduced for the one-dimensional T=0…
The absorption spectrum of CO$_2$ in the wavelength range 120\,nm --- 160\,nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled PESs of five singlet valence electronic states and the coordinate…