相关论文: Quantum vibronic effects on the electronic propert…
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…
We investigate the impact of quantum vibronic coupling on the electronic properties of solid-state spin defects using stochastic methods and first principles molecular dynamics with a quantum thermostat. Focusing on the negatively charged…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
Motivated by recent experiments, we investigate the electron-vibron coupling in suspended carbon nanotube quantum dots, starting with the electron-phonon coupling of the underlying graphene layer. We show that the coupling strength depends…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
We investigate electron-phonon coupling in the molecular crystals CH$_4$, NH$_3$, H$_2$O, and HF, using first-principles quantum mechanical calculations. We find vibrational corrections to the electronic band gaps at zero temperature of…
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…
The coupling of electrons to phonons (electron-phonon coupling) is crucial for the existence of various phases of matter, in particular superconductivity and density waves. Here, we devise a theory that incorporates the quantum geometry of…
Laser control of solids was so far mainly discussed in the context of strong classical nonlinear light-matter coupling in a pump-probe framework. Here we propose a quantum-electrodynamical setting to address the coupling of a…
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 electronic and electrical properties of crystalline organic semiconductors, such as the dispersions of the electronic bands and the dependence of charge-carrier mobility on temperature, are greatly impacted by the nonlocal…
The frozen-phonon method, used to calculate electron-phonon coupling effects, requires calculations of the investigated structure using atomic coordinates displaced according to a certain phonon eigenmode. The process of "freezing-in" the…
Renormalization of the electronic band gap due to electron-phonon coupling in the tetrahedral semiconductors diamond, silicon and cubic silicon carbide is studied from first principles. There is a marked difference between the coupling of…
We investigate the effect of vibrational degrees of freedom on the linear thermoelectric transport through a single-level quantum dot described by the spinless Anderson-Holstein impurity model. To study the effects of strong electron-phonon…
We present a Green's function based treatment of the effects of electron-phonon coupling on transport through a molecular quantum dot in the quantum limit. Thereby we combine an incomplete variational Lang-Firsov approach with a…
The quantistic zero-point motion of the carbon atoms is shown to induce strong effects on the opto-electronic properties of diamond and trans-polyacetylene, a conjugated polymer. By using an ab initio approach, we interpret the sub-gap…
We study the interplay between strong electron-electron and electron-phonon interactions within a two-orbital molecule coupled to metallic leads, taking into account Holstein-like coupling of a local phonon mode to the molecular charge as…
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…
Recent progress in the field of molecular electronics has revealed the fundamental importance of the coupling between the electronic degrees of freedom and specific vibrational modes. Considering the examples of a molecular dimer and a…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…