Related papers: Unfolding first-principles band structures
We present a flexible method that can calculate Bloch modes, complex band structures, and impedances of two-dimensional photonic crystals from scattering data produced by widely available numerical tools. The method generalizes previous…
Unparticles are realized by deconstruction in higher extra dimensions. It is shown that in this framework when the scale invariance is broken, the corresponding spectral function of the unparticle is shifted by an amount of the breaking…
We show that incorporation of strong electron correlations into the Kohn-Sham scheme of band structure calculations leads to a modification of the standard model of the lanthanides and that this procedure removes the existing discrepancy…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
We present a theoretical study of broadening of defect luminescence bands due to vibronic coupling. Numerical proof is provided for the commonly used assumption that a multi-dimensional vibrational problem can be mapped onto an effective…
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 formal expression for Wannier functions of composite bands of 1-D Bloch electrons in terms of parallel-transported Bloch functions and their non-Abelian geometric phases. Spatial decay properties of these Wannier functions are…
In this paper, we present a new approach for the exact calculation of band structure in one-dimensional periodic media, such as photonic crystals and superlattices, based on the recently reported differential transfer matrix method (DTMM).…
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 develop a numerical approach based on the sinc basis set for first-principles electronic structure calculations in one-dimensional systems. The method exploits the inherent accuracy and non-local character of the sinc functions to handle…
The design of periodic nanostructures allows to tailor the transport of photons, phonons, and matter waves for specific applications. Recent years have seen a further expansion of this field by engineering topological properties. However,…
Photonic crystals enable fine control over light propagation at the nanoscale, and thus play a central role in the development of photonic and quantum technologies. Photonic band diagrams (BDs) are a key tool to investigate light…
A detailed investigation by one-step photoemission calculations of the GaN(0001)-(1x1) surface in comparison with recent experiments is presented in order to clarify its structural properties and electronic structure. The discussion of…
We present a first-principles method for deriving effective low-energy models of electrons in solids having entangled band structure. The procedure starts with dividing the Hilbert space into two subspaces, the low-energy part ("$d$…
We analyze general structure of N-fold supersymmetry which provides a systematic framework to construct weakly quasi-solvable quantum mechanical systems. Main ingredients of our analysis are dimensional analysis and introduction of an…
We present conditions for which X-ray spectra can be ``unfolded'' to present accurate representation of the true source spectra. The method we use to unfold the data is implemented in the \textit{Interactive Spectral Interpretation…
The technique of Weinberg's spectral-function sum rule is a powerful tool for a study of models in which global symmetry is dynamically broken. It enables us to convert information on the short-distance behavior of a theory to relations…
We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…
The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local density approximation band-structure Hamiltonian. The Hubbard term is then solved either at the…