Search results for "electronic band structure"

Photon bunching of the nonlinear photoluminescence emitted by plasmonics metals

2021

International audience; In this report, we investigate the statistical temporal distribution of nonlinear upconverted photoluminescence emitted by gold and silver nanostructures excited by focused near-infrared laser pulses. We systematically observe a clear signature of photon bunching regardless of the nano-object's geometry, material's crystalline arrangement, and electronic band structure. The similarity of the data obtained across very different plasmonic objects confirms that these types of nonlinear radiation share a common chaotic origin and result from a collection of emitters. The correlation of photons at a picosecond time scale released by nanoscale nonlinear sources of broadban…

A Preliminary BeppoSAX Study of the (Bright) Atoll Source GX 9+1

2003

We report the preliminary results of a 350 ks BeppoSAX observation of the bright atoll source GX 9+1. In the field of view of the MECS instrument we discovered a X-ray pulsar, designated SAX J1802.7 - 2017, at an angular distance from GX 9+1 of ∼ 22 ′ . Since the X-ray emission of SAX J1802.7 - 2017 contaminates the energy spectrum above 10 keV we studied the energy spectrum of GX 9+1 in the energy band 0.1 - 10keV. We selected four regions in the color-color diagram and extracted one spectrum from each region. A bump below 1keV is present in the spectra using a model composed by a Comptonized component absorbed by neutral matter having an equivalent hydrogen column of 1.5 x 10 22 cm -2 . T…

Rich band structure and multiple long-lived isomers in the odd-odd Cs118 nucleus

2021

Level-spacing distribution in the tight-binding model of fcc clusters.

1993

A lattice-gas Monte Carlo method is used to simulate metallic fcc clusters at finite temperatures. A tight-binding model including s and p electrons has been derived for reproducing the free-electron-like energy band for the bulk metal and this model is used for calculating the electronic structures of the fcc cluster. The resulting level-spacing distribution at the Fermi energy is a Wigner distribution. The width of the distribution in small clusters is smaller than that calculated from the bulk density of states. In the lattice gas clusters the energy gaps related to the electronic magic numbers do not show up at the Fermi level. The energy between the last occupied and the first unoccupi…

A New Approach to Deriving Interatomic Many-Body Interactions in Metals

1998

An original method of treating the kinetic and exchange-correlation en- ergies functionals in terms of many particle interactions was developed. It is based on utilizing the local density approximation. The total electron density, extracted from the ab initio . band structure calculations, is expressed as a lin- ear superposition of contributions from the individual pseudoions embedded in the uniform background. The explicit expressions for the pair and triplet potentials are presented. The general form for the part of the pair interatomic interactions caused by the kinetic and. the exchange-correlation effects is ob- tained. Relationship between the developing approach and the perturbation…

Electronic structure, lattice dynamics and thermodynamic stability of paramelaconite Cu4O3

2014

Abstract An ab initio study of the electronic structure, lattice dynamic and thermodynamic properties of paramelaconite Cu 4 O 3 is reported. The insulating, mixed-valence character of Cu 4 O 3 is elucidated by analyzing the band structure and the spin-orbital symmetry of the Cu-3 d hole states. Exchange coupling constants between Cu 2+ ions are computed which confirm the frustrated antiferromagnetism of the spin lattice. The lattice dynamics is studied from first principles and main features of the vibrational spectrum are assigned to the different chemical species Cu + , Cu 2+ and O. The thermodynamic stability of Cu 4 O 3 is investigated by calculating the free energy of the decompositio…

2p x-ray absorption spectroscopy of 3d transition metal systems

2021

Abstract This review provides an overview of the different methods and computer codes that are used to interpret 2p x-ray absorption spectra of 3d transition metal ions. We first introduce the basic parameters and give an overview of the methods used. We start with the semi-empirical multiplet codes and compare the different codes that are available. A special chapter is devoted to the user friendly interfaces that have been written on the basis of these codes. Next we discuss the first principle codes based on band structure, including a chapter on Density Functional theory based approaches. We also give an overview of the first-principle multiplet codes that start from a cluster calculati…

First-principles simulations of the electronic density of states for superionic Ag2CdI4 crystals

2011

Abstract Energy band dispersion calculations have been performed for Ag 2 CdI 4 superionic within a framework of local density approximation (Perdew–Zunger parameterization) exploiting the first-principles CASTEP computer code. The ab-initio electronic structure simulations were performed for both ( I 4 and I 42 m ) types of e -Ag 2 CdI 4 crystalline structures. Principal optical functions as well as the density of electronic states in the spectral range of inter-band optical transitions (2.5 eV–20 eV) were determined. Theoretically calculated absorption coefficients derived from the obtained band structure are compared with appropriate experimental data.

Effect of disorder produced by cationic vacancies at theBsites on the electronic properties of mixed valence manganites

1999

An alloy series of single-phased polycrystalline ${\mathrm{La}}_{1\ensuremath{-}x}{\mathrm{Na}}_{x}{\mathrm{MnO}}_{3+\mathrm{\ensuremath{\delta}}} (0l~xl~0.15)$ has been synthesized in order to study the effect of disorder on the electronic properties of mixed valence manganites. The synthetic variables allow one to maintain a constant proportion of ${\mathrm{Mn}}^{4+}$ in the samples $({\mathrm{Mn}}^{3+}{/\mathrm{M}\mathrm{n}}^{4+}=2.1\ifmmode\pm\else\textpm\fi{}0.2),$ while the similar size of ${\mathrm{La}}^{3+}$ and ${\mathrm{Na}}^{+}$ ions results in no appreciable change in the tolerance factor of the perovskite structure throughout the series. In this way, the sodium content x contro…

Superconductivity in Nb21S8, a Phase with Metal Cluster Chains

1998

Phase pure samples of Nb21S8 are obtained by chemical transport and molten flux reactions in sealed niobium containers at 850−950 °C. In the temperature range from 5 to 290 K the electrical conductivity is found to be moderate metallic with a specific resistivity of 3.90 mΩ cm at 273 K. Magnetic susceptibility measurements give weak, almost temperature independent paramagnetism above ∼40 K. These metallic properties are compared with the structure of Nb21S8, which contains linear single and double chains of fused body centered niobium cubes, separated by S and additional Nb atoms. Both physical measurements consistently show a transition into the superconducting state below 4.1(5) and 3.7(2…