Search results for "Band structure"
showing 10 items of 215 documents
The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response
2020
Abstract The VN 2 − defect in diamond consists of a vacancy surrounded by two substitutional nitrogen atoms, which lower the local symmetry from Td to C2v. Calculations of the doublet ground state geometry, electronic structure, EPR parameters, and IR spectra of this defect are reported along with a preliminary investigation of the observed optical transition. For the most part our results were obtained using a uniform charge compensated supercell approach together with the B3LYP functional and all-electron Gaussian basis sets designed for the properties studied. In particular, the computed hyperfine and quadrupolar EPR parameters for the carbon and nitrogen atoms adjacent to the vacancy ag…
Acoustic Su-Schrieffer-Heeger lattice: Direct mapping of acoustic waveguides to the Su-Schrieffer-Heeger model
2021
Topological physics strongly relies on prototypical lattice model with particular symmetries. We report here on a theoretical and experimental work on acoustic waveguides that is directly mapped to the one-dimensional Su-Schrieffer-Heeger chiral model. Starting from the continuous two dimensional wave equation we use a combination of monomadal approximation and the condition of equal length tube segments to arrive at the wanted discrete equations. It is shown that open or closed boundary conditions topological leads automatically to the existence of edge modes. We illustrate by graphical construction how the edge modes appear naturally owing to a quarter-wavelength condition and the conserv…
A minimal tight-binding model for the quasi-one-dimensional superconductor K2Cr3As3
2019
We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the density-functional theory (DFT) calculation, we use the outcome of a Lowdin procedure to refine a Wannier projection and fully exploit the predominant weight at the Fermi level of the states having the same symmetry of the crystal structure. Such states are described in terms of five atomic-like d orbitals: four planar orbitals, two dxy and two dx2-y2, and a single out-of-plane one, dz2 . We show that this minimal model reproduces with great accuracy the DFT band struc…
3D Colloidal photonic crystal fabrication improved by AC fields for frequency conversion enhancement in photovoltaics
2011
We report on the fabrication of high-quality 3D colloidal photonic crystals, whose finality is to modify the emission properties of frequency converters for photovoltaic applications. The band structure of the photonic crystals can be used to enhance the emission of down- and up-converters materials embedded in the 3D structures. However, in order to achieve an efficient conversion the first step is to obtain highly ordered templates with appropriated dimensions. We analyze here the photonic crystals obtained by the dip-coating or vertical deposition method. Moreover, by using perpendicular AC fields during the assembly of the nanospheres, the quality of the packed structures has been impro…
Phonon Driven Floquet Matter.
2018
The effect of electron–phonon coupling in materials can be interpreted as a dressing of the electronic structure by the lattice vibration, leading to vibrational replicas and hybridization of electronic states. In solids, a resonantly excited coherent phonon leads to a periodic oscillation of the atomic lattice in a crystal structure bringing the material into a nonequilibrium electronic configuration. Periodically oscillating quantum systems can be understood in terms of Floquet theory, which has a long tradition in the study of semiclassical light-matter interaction. Here, we show that the concepts of Floquet analysis can be applied to coherent lattice vibrations. This coupling leads to p…
On the shell structure and geometry of monovalent metal clusters
1991
The Huckel model is used to study the electronic structure of monovalent metal clusters. In an fcc cluster the Huckel model gives an estimate to the electronic structure of a free electron cluster. It is shown that the surface faceting of the fcc cluster can destroy the electronic shell structure already when the cluster has about 100 electrons. In the Huckel model the icosahedral structure has smaller total energy than the fcc structures, from which the Wulff construction has the smallest energy already when the cluster has 600 atoms.
Ab initio calculations of the hydroxyl impurities in BaF2
2011
Abstract OH − impurities in BaF 2 crystal have been studied by using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW. Three different configurations of OH − impurities were investigated and the (1 1 1)-oriented OH − configuration is the most stable one. Our calculations show that OH − as an atomic group has a steady geometrical structure instead of electronic properties in different materials. The studies on band structures and density of states (DOS) of the OH − -impurity systems indicate that there are two defect levels induced by OH − impurities. The two superposed occupied OH − -bands located 1.95 eV above the valance bands (VB) at Γ point mainly consist…
First principles studies of the self trapped hole and the fluorine adsorption on the SrF2(111) surface
2013
Abstract By using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW, the ground states of self trapped hole and adsorbed fluorine atom on the strontium fluoride (1 1 1) surface are investigated. The self trapped hole at an interstitial anion site is denoted by H-center. In both the H-center and fluorine adsorption cases, the strong relaxations due to the surface effects are observed. In the H-center case, the unpaired electron distributes almost equally over two H-center atoms. This equivalent distribution of the unpaired electron is totally different from that of the bulk H-center [J. Phys. Chem. A 114 (2010) 8444]. The other case with an adsorbed fluorine at…
First-principles simulations of H centers in CaF2
2014
Abstract H center, a hole trapped at an interstitial anion site, placed in the bulk and the (1 1 1) surface of calcium fluoride CaF2, has been studied by using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW. The H center orients the (1 1 1) direction for the bulk case and the (1 0 0) direction for the surface case, and the hole is mainly localized on the interstitial fluorine. The surface H center leads to a remarkable XY-translation of the surface atoms. Spin and hyperfine coupling calculations show a considerable interaction between the unpaired spin and the spin of neighboring nuclei, and the surface effect strengthens the spin polarization and hyperfine…
Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe
2020
In nodal-line semimetals linearly dispersing states form Dirac loops in the reciprocal space, with high degree of electron-hole symmetry and almost-vanishing density of states near the Fermi level. The result is reduced electronic screening and enhanced correlations between Dirac quasiparticles. Here we investigate the electronic structure of ZrSiSe, by combining time- and angle-resolved photoelectron spectroscopy with ab initio density functional theory (DFT) complemented by an extended Hubbard model (DFT +U +V). We show that electronic correlations are reduced on an ultrashort timescale by optical excitation of high-energy electrons-hole pairs, which transiently screen the Coulomb interac…