相关论文: Nonadiabatic Born effective charges in metals and …
Large values of Born effective charges are generally considered as reliable indicators of the genuine tendency of an insulator towards ferroelectric instability. However, these quantities can be very much influenced by strong electron…
The average ionization state is a critical parameter in plasma models for charged particle transport, equation of state, and optical response. The dynamical or nonadiabatic Born effective charge (NBEC), calculated via first principles…
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…
Interactions mediated by electron-phonon coupling are responsible for important cooperative phenomena in metals such as superconductivity and charge-density waves. The same interaction mechanisms produce strong collision rates in the normal…
A sharp definition of what "adiabatic" means is given; it is then shown that the time-dependent expectation value of a quantum-mechanical observable in the adiabatic limit can be expressed -- in many cases -- by means of the appropriate…
Based on recent first-principles computations in perovskite compounds, especially BaTiO3, we examine the significance of the Born effective charge concept and contrast it with other atomic charge definitions, either static (Mulliken,…
For the orthorhombic intermetallic semiconductor Al$_2$Ru, the bandstructure, valence charge density, zone center optical phonon frequencies, and Born effective charge and electronic dielectric tensors are calculated using variational…
The nonadiabatic electron-phonon corrections for the superconducting pairing are investigated for a specific tight-binding model corresponding to a 2d square lattice. This permits to investigate the role of various specific properties like…
We consider adiabatic charge transport through an almost open quantum dot. We show that the charge transmitted in one cycle is quantized in the limit of vanishing temperature and one-electron mean level spacing in the dot. The explicit…
Fermi energies in fullerene compounds and cuprates are extremely small as consequence of the small number of charge carriers and are comparable to the phonon frequency scale. In this situation the conventional Migdal-Eliashberg theory does…
Born dynamical charges ($\textbf{Z}^\text{dyn}$) play a key role in the lattice dynamics of most crystals, including both insulators and metals in the nonadiabatic ("clean") regime. Very recently, the so-called static Born charges,…
The search for semiconductors with high thermoelectric figure of merit has been greatly aided by theoretical modeling of electron and phonon transport, both in bulk materials and in nanocomposites. Recent experiments have studied…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
Born effective charge (BEC), a fundamental quantity in lattice dynamics and ferroelectric theory, provides a quantitative measure of linear polarization response to ionic displacements. However, it does not account for higher-order effects,…
A review of electronic properties of insulating-, boron- and phosphorus-doped diamond is given. The main goal is, to show data in a wider context, to reveal trends and limitations with respect to carrier mobilities, conductivities, p- and…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
High-$T_c$ superconductors are characterized by very low carrier densities. This feature leads to two fundamental consequences: on one hand the Fermi energies are correspondingly small and they can be of the same order of phonon…
The electrodynamic properties of Ba(Fe$_{0.92}$Co$_{0.08})_2$As$_{2}$ and Ba(Fe$_{0.95}$Ni$_{0.05})_As$_{2}$ single crystals have been investigated by reflectivity measurements in a wide frequency range. In the metallic state, the optical…
We propose a new approach to study the transition between different topological states, based on the assessment of the vibrational resonances in infrared spectra. We consider the Haldane and Kane-Mele models finding that Born effective…
Symmetry elegantly governs the fundamental properties and derived functionalities of condensed matter. For instance, realizing the superconducting diode effect (SDE) demands breaking space-inversion and time-reversal symmetries…