Related papers: Effective masses and complex dielectric function o…
The effective mass approximation is widely used across models of carrier transport, optical response, and excitons in semiconductors and insulators, but its validity hinges on the assumption that the band dispersion $E_n(\mathbf{k})$ at the…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
We have performed high field magnetotransport measurements to investigate the interface electron gas in LaAlO3/SrTiO3 heterostructures. Shubnikov-de Haas oscillations reveal several 2D conduction subbands with carrier effective masses…
Two-dimensional (2D) periodic electric modulations of a 2D electron gas split each Landau level into the well-known butterfly-type spectrum described by a Harper-type equation multiplied by an envelope function. This equation is slightly…
The reason why the effective-mass approximation, derived for wave packets constructed from infinite-periodic-systems' wave functions, works so well with nanoscopic structures, has been an enigma and a challenge for theorists. To explain and…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…
The effect of the SiO$_2$ substrate on a graphene film is investigated using realistic but computationally convenient energy-optimized models of the substrate supporting a layer of graphene. The electronic bands are calculated using…
An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…
We present ab initio results for the electron-phonon interaction of the \Gamma-point phonons in the tetragonal high-temperature phase of La2CuO4. Eigenfrequencies and eigenvectors for the symmetry-allowed phonon modes are calculated with…
The title material has a quasi-one-dimensional electronic structure and is of considerable interest because it has a metallic phase with properties different from a simple Fermi liquid, a poorly understood "insulating" phase, and a…
We calculate the tunneling density of states (DOS) of MgB2 for different tunneling directions, by directly solving the real-axis, two-band Eliashberg equations (EE). Then we show that the numeric inversion of the standard single-band EE, if…
The de Haas-van Alphen-frequencies as well as the effective masses for a magnetic field parallel to the crystallographic c-axis are calculated within the local spin density approximation (LSDA) for MgB2 and TaB2. In addition, we analyze the…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
The recently discovered FeAs-based superconductors show intriguing behavior and unusual dynamics of electrons and holes which occupy the Fe $d$-orbitals and As $4s$ and $4p$ orbitals. Starting from the atomic limit, we carry out a strong…
The band dispersion of the two highest occupied molecular orbital (HOMO)-derived bands in thin crystalline Pentacene films grown on Bi(001) was determined by photoemission spectroscopy. Compared to first-principles calculations our data…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
In this paper the effective mass approximation and k.p multi-band models, describing quantum evolution of electrons in a crystal lattice, are discussed. Electrons are assumed to move in both a periodic potential and a macroscopic one. The…