Related papers: Temperature dependence of the electronic structure…
The renormalization of electronic eigenenergies due to electron-phonon interactions (temperature dependence and zero-point motion effect) is important in many materials. We address it in the adiabatic harmonic approximation, based on first…
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 the band structure at zero temperature due to electron-phonon coupling is investigated in diamond, BN, LiF and MgO crystals. We implement a dynamical scheme to compute the frequency-dependent self-energy and the…
The adiabatic Born-Oppenheimer approximation is considered to be a robust approach that very rarely breaks down. Consequently, it is predominantly utilized to address various electron-phonon properties in condensed matter physics. By…
We present a theory of electronic excitation energies and optical absorption spectra which incorporates energy-level renormalization and phonon-assisted optical absorption within a unified framework. Using time-independent perturbation…
\ni We develop a simple method to study the zero-point and thermally renormalized electron energy $\varepsilon_{\mathbf{k}n}(T)$ for $\mathbf{k}n$ the conduction band minimum or valence maximum in polar semiconductors. We use the adiabatic…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
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 report a Raman study of the effect of temperature on the self-energies of optical phonons in a number of transition metals with hexagonal-close-packed structure. Anisotropic softening of phonon energies and narrowing of phonon linewidths…
Electronic and optical properties of materials are affected by atomic motion through the electron-phonon interaction: not only band gaps change with temperature, but even at absolute zero temperature, zero-point motion causes band-gap…
Organic molecular crystals are expected to feature appreciable electron-phonon interactions that influence their electronic properties at zero and finite temperature. In this work, we report first-principles calculations and an analysis of…
Direct observation of temperature dependence of individual bands of semiconductors for a wide temperature region is not straightforward, in particular. However, this fundamental property is a prerequisite in understanding the…
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 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…
On the basis of first-principles calculations and the special displacement method, we demonstrate the quantum confinement scaling law of the phonon-induced gap renormalization of graphene quantum dots (GQDs). We employ zigzag-edged GQDs…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
The electronic structure of condensed matter can be significantly affected by the electron-phonon interaction, leading to important phenomena such as electrical resistance, superconductivity or the formation of polarons. This interaction is…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space…
An asymptotically exact result is obtained for the renormalized phonon energy as a function of the on-site Coulomb repulsion $U_{ee}$ in the half-filled Hubbard-Holstein model in the strong-coupling region at zero temperature. The result is…