Related papers: Unfolding optical transition weights of impurity m…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
We study the transfer of spectral weight in the photoemission and optical spectra of strongly correlated electron systems. Within the LISA, that becomes exact in the limit of large lattice coordination, we consider and compare two models of…
We consider the dynamics of charge carriers in single-layer graphene that are subject to random temporal fluctuations of their mass gap. The optical conductivity is calculated by incorporating the quantum-stochastic time evolution into the…
The Coulomb repulsion, impeding electrons' motion, has an important impact on the charge dynamics. It mainly causes a reduction of the effective metallic Drude weight (proportional to the so-called optical kinetic energy), encountered in…
Topological transitions of isofrequency surfaces of a composite magnetic-semiconductor structure influenced by an external static magnetic field are studied in the long-wavelength approximation. For the lossless case, the topological…
We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…
In condensed matter physics, materials with kagome lattice display a range of exotic quantum states, including charge density wave (CDW), superconductivity and magnetism. Recently, the intermetallic kagome metal ScV6Sn6 was discovered to…
We propose a novel periodicity-free unfolding method of the electronic energy spectra. Our new method solves a serious problem that calculated electronic band structure strongly depends on the choice of the simulation cell, i.e.,…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We present a calculation of the low frequency optical conductivity of a superconductor in the presence of quenched inhomogeneity in both the superfluid and normal fluid densities. We find that inhomogeneity in the superfluid density…
We have performed first-principles calculations of Si/SiO$_2$ superlattices in order to examine their electronic states, confinement and optical transitions, using linearized-augmented-plane-wave techniques and density-functional theory.…
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
On the basis of the Kubo formula we evaluated the optical conductivity of a graphene sheet. The full behavior of frequency as well as temperature dependence of the optical conductivity is presented. We show that the anisotropy of…
A systematic review is made for the AA-, AB- and ABC-stacked graphites. The generalized tight-binding model, accompanied with the effective-mass approximation and the Kubo formula, is developed to investigate electronic and optical…
The ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by a two-way crossover search for the U parameters for DFT+U…
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…
We present a simple view on band unfolding of the energy bands obtained from supercell calculations. It relies on the relationship between the local density of states in reciprocal space (qLDOS) and the fully unfolded band structure. This…