Related papers: Frozen-phonon method for state anticrossing situat…
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…
We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In…
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…
We have developed a first-principles method to calculate the electron-phonon coupling for specific modes and q-points in the Brillouin Zone for crystalline organic semiconductors. Using the obtained coupling strengths, we propose an…
We explore manifestations of electron-phonon coupling on the electron spectral function for two phonon modes in the cuprates exhibiting strong renormalizations with temperature and doping. Applying simple symmetry considerations and…
Including the effect of lattice anharmonicity on electron-phonon interactions has recently garnered attention due to its role as a necessary and significant component in explaining various phenomena, including superconductivity, optical…
We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $G_0W_0$ level of theory for systems with hundreds of atoms.…
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…
Anisotropic electron-phonon interaction is shown to lead to the anisotropic polaron effect. The resulting anisotropy of the polaron band is an exponential function of the electron-phonon coupling and might be as big as $10^3$. This also…
This article derives an electron-phonon interaction suitable for interpreting ultrasonic attenuation measurements in the ruthenate and cuprate superconductors. The huge anisotropy found experimentally (Lupien et al., 2001) in Sr2RuO4 in the…
The transition probability for a one dimensional tunneling electron coupled to acoustical phonons is calculated, with the Feynman path-integral method for zero temperature. We considered a realistic electron phonon interaction (deformation…
Looking for superconductors with higher transition temperature requires a guiding principle. In conventional superconductors, electrons pair up into Cooper pairs via the retarded attraction mediated by electron-phonon coupling.…
We present a study of molecular crystals, focused on the effect of nuclear quantum motion and anharmonicity on their electronic properties. We consider a system composed of relatively rigid molecules, a diamondoid crystal, and one composed…
The role of electron-phonon interactions in iron-based superconductor is currently under debate with conflicting experimental reports on the isotope effect. To address this important issue, we employ the renormalization-group method to…
Effects of electron-phonon interactions on the band structure can be experimentally investigated in detail by measuring the temperature dependence of energy gaps or critical points (van Hove singularities) of the optical excitation spectra.…
Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-orderings with up to 192 molecules in the simulation cell to…
With the ever-increasing sophistication of codes, the verification of the implementation of advanced theoretical formalisms becomes critical. In particular, cross comparison between different codes provides a strong hint in favor of the…
Electron-phonon interaction and phonon frequencies of doped polar semiconductors are sensitive to long-range Coulomb forces and can be strongly affected by screening effects of free carriers, the latter changing significantly when…
Understanding the effect of vibrations in optically active nano systems is crucial for successfully implementing applications in molecular-based electro-optical devices, quantum information communications, single photon sources, and…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…