Related papers: Electron correlation effects in diamond: a wave-fu…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
We study the effects of electron-electron interaction on the critical properties of the plateau transitions in the {\it integer} quantum Hall effect. We find the renormalization group dimension associated with short-range interactions to be…
We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational damping of adsorbates on metal surfaces. Our analysis for the…
Deep defects in wide band gap semiconductors have emerged as leading qubit candidates for realizing quantum sensing and information applications. Due to the spatial localization of the defect states, these deep defects can be considered as…
A key to understand how electrons behave in crystalline solids is the band structure that connects the energy of electron waves to their wavenumber (k). Even in the phase of matter with only short-range order (liquid or amorphous solid),…
We consider the quantum correlations for a S=1/2 Ising- Heisenberg model of a symmetrical diamond chain. Firstly, we compare concurrence, quantum discord and 1- norm geometric quantum discord of an ideal diamond chain in the absence of…
Flat-band systems have attracted significant attention as platforms for studying strongly correlated electron physics, where the dominance of electron-electron interactions over kinetic energy gives rise to a variety of emergent phenomena.…
The effects of electron-electron correlations on the low-energy electronic structure and their relationship with unconventional superconductivity are central aspects in the research on the iron-based pnictide superconductors. Here we use…
In order to study heterostructures composed both of materials with strongly different parameters and of materials with narrow band gaps, we have developed an approach, which combines the spherical 8-band effective-mass Hamiltonian and the…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
We study the relation between quantum entanglement and electron correlation in quantum chemistry calculations. We prove that the Hartree-Fock (HF) wave function does not violate Bell's inequality, thus is not entangled while the…
Motivated by the recent experimental evidence of commensurate surface CDW in Pb/Ge(111) and Sn/Ge(111) $\sqrt{3}$-adlayer structures, as well as by the insulating states found on K/Si(111):B and SiC(0001), we have investigated the role of…
Understanding the effects of electron-electron interactions in half metallic magnets (HMs), which have band structures with one gapped spin channel and one metallic channel, poses fundamental theoretical issues as well as having importance…
Due to strong spin-orbit coupling, charge carriers in three-dimensional quadratic band touching Luttinger semimetals have non-trivial wavefunctions characterized by a pseudospin of 3/2. We compute the dielectric permittivity of such…
From an experimental point of view, quasielectrons and quasiholes play very similar roles in the fractional quantum Hall effect. Nevertheless, the theoretical description of quasielectrons is known to be much harder than the one of…
Polar optical phonons are studied in the framework of the dielectric continuum approach for a prototypical quantum-dot/quantum-well (QD/QW) heterostructure, including the derivation of the electron-phonon interaction Hamiltonian and a…
We present a first-principles approach for calculating phonon-polariton dispersion relations. In this approach, phonon-photon interaction is described by quantization of a Hamiltonian that describes harmonic lattice vibrations coupled with…
A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…
A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of…