相关论文: Polarons from first principles, without supercells

Confined optical phonons are discussed for a semiconductor nanowire of the Ge (Si)prototype on the basis of a theory developed some years ago. In the present work this theory is adapted to a non polar material and generalized to the case…

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 emergence of a localized quasiparticle state. In this work,…

We consider polarons in models of coupled electronic and vibrational degrees of freedom, in the presence of a soft nonlinear inter-particle potential (Morse potential). In particular, we focus on a a bound state of a polaron with a…

Electronic states in a crystal can localize due to strong electron-phonon (e-ph) interactions, forming so-called small polarons. Methods to predict the formation and energetics of small polarons are either computationally costly or not…

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…

First-principles phonon calculations have been widely performed for studying vibrational properties of condensed matter, where the dynamical matrix is commonly constructed via supercell force-constant calculations or the linear response…

In polar semiconductors and oxides, the long-range nature of the electron-phonon (\textit{e}-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and…

We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including…

The one-electron spectral function of the Holstein-Hubbard bipolaron in one dimension is studied using cluster perturbation theory together with the Lanczos method. In contrast to other approaches, this allows one to calculate the spectrum…

Elementary quasi-particles in a two dimensional electron system can be described as exciton-polarons since electron-exciton interactions ensures dressing of excitons by Fermi-sea electron-hole pair excitations. A relevant open question is…

We present a fully first-principles method for superconducting thin films. The layer dependent phonon spectrum is calculated to determine the layer dependence of the electron-phonon coupling for such systems, which is coupled to the…

Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…

A family of exact sum rules for the one-polaron spectral function in the low-density limit is derived. An algorithm to calculate energy moments of arbitrary order of the spectral function is presented. Explicit expressions are given for the…

We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…

We formulate and apply a theory of electron-phonon interactions for the surface state of a strong topological insulator. Phonons are modelled using an isotropic elastic continuum theory with stress-free boundary conditions and interact with…

We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…

We investigate the conditions leading to polaron formation for a single electron interacting with dispersionless optical phonons within the Holstein and the Su-Schrieffer-Heeger models. Both from analytic perturbation theory and exact…

Polaron spectral functions are computed for highly doped graphene-on-substrate and other atomically thin graphitic systems using the diagrammatic Monte Carlo technique. The specific aim is to investigate the effects of interaction on…

We present the first numerically exact study of a polaron with quadratic coupling to the oscillator displacement, using two alternative methodological developments. Our results cover both anti-adiabatic and adiabatic regimes and the entire…

Layered superatomic semiconductors, whose buildings blocks are atomically precise molecular clusters, exhibit interesting electronic and vibrational properties. In recent work [Science 382, 438 (2023)], transient reflection microscopy…