O 1s Core-Level Positions of Bi2Sr2CaCu2O8-x by OKα-Ray Emission

1989 ◽  
Vol 44 (9) ◽  
pp. 780-784
Author(s):  
F. Burgäzy ◽  
C. Politis ◽  
P. Lamparter ◽  
S. Steeb
Keyword(s):  
Binding Energy ◽  
Energy Level ◽  
Photoelectron Spectrum ◽  
Local Density ◽  
Binding Energies ◽  
Core Level ◽  
X Ray ◽  
Band Structure Calculations ◽  
Density Band ◽  
Structure Calculations

Abstract The measured O Kα X-ray emission spectrum of the high-Tc superconductor Bi2Sr2CaCu2O8-x is compared with a spectrum based on local density band structure calculations. By taking also into account the shape of the measured O 1s X-ray photoelectron spectrum an energy level diagram for the O 1s core-level binding energies of the three different oxygen sites is constructed. The O 1s binding energy in the Bi2O2-layers is found to be about the same as that one in the SrO-layers, whereas the binding energy in the CuO2-layers is lower by about 0.5 eV.

Impurities in SiO2: Atomic States of Phosphorus and Arsenic

1986 ◽  
Vol 82 ◽  
Author(s):  
H. E. Rhodes ◽  
G. Apai
Keyword(s):  
Binding Energy ◽  
Silicon Dioxide ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Core Level ◽  
X Ray ◽  
Impurity Atoms ◽  
Atomic States ◽  
Energy Signal ◽  
State 1

ABSTRACTWe have studied the atomic states of arsenic (As) and phosphorus (P) in SiO2 using X-ray photoelectron spectroscopy (XPS). Silicon dioxide implanted with As or P shows multiple XPS core level peaks corresponding to the impurity atoms located in two distinct atomic sites. The binding energies of the two arsenic 3d core levels occur at 45.8 and 42.3 eV and the two phosphorus 2p core levels occur at 134.7 and 130.3 eV. When the implanted oxides are annealed in an oxygen ambient between 900°C and 950°C, only the highbinding- energy peaks of P and As are observed. This identifies the highbinding- energy core level peaks as being associated with the impurity (P or As) on silicon sites. Annealing in nitrogen at 950° C results in an increase in the low-binding-energy signal. The low-binding-energy peaks are associated with the impurity (P or As) bonded to silicon neighbors. The relative amounts of dopants in silicon and oxygen sites depend on ambient purity and processing details. Reference to previous work shows that the presence of As or P on silicon sites in SiO2 corresponds to a fast diffusing state whereas As or P on oxygen sites corresponds to a slow diffusing state [1].

scholarly journals Core-Level Photoemission From Stoichiometric GaN(0001)-1×1

2005 ◽  
Vol 10 ◽  
Author(s):  
S.M. Widstrand ◽  
K.O. Magnusson ◽  
L.S.O. Johansson ◽  
E. Moons ◽  
M. Gurnett ◽  
...  
Keyword(s):  
Binding Energy ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Core Level ◽  
Complex Structures ◽  
Dangling Bond ◽  
X Ray ◽  
The Core ◽  
Slight Excess ◽  
Bulk Gan

We report on a high-resolution x-ray photoelectron spectroscopy (HRXPS) study using synchrotron radiation, for the identification of the core level binding energies of Ga 3d and N 1s, from a stoichiometric Ga-polar GaN(0001)-1×1 sample.Three surface shifted components were found on the stoichiometric surface for the Ga 3d feature. The first surface shifted component has a higher binding energy of 0.85 eV, and is interpreted as surface Ga with one of the N bonds replaced by an empty dangling bond. This structure is belonging to the stoichiometric clean and ordered Ga-polar GaN(0001)-1×1 surface. The second, with a binding energy relative the bulk of −0.76 eV, is interpreted as Ga with one of the bonds to a Ga atom, which indicates a slight excess of Ga on the surface. The third surface shifted component is shifted by 2.01 eV and is related to gallium oxide in different configurations.The N 1s feature is complex with five surface shifted components relative the bulk were found. Two components with binding energy shifts of −0.54 eV and 0.47 eV are interpreted as surface shifted core levels from the stoichiometric, clean Ga-polar GaN(0001)-1×1 surface.We also analysed the Ga 3d spectrum after deposition of 1.5 ML of Ga on a stoichiometric surface. The surface shift for the Ga 3d5/2 component from the Ga overlayer is −1.74 eV relative the bulk GaN.The C 1s and O 1s core levels from remaining surface contamination have also been line shaped analysed and show complex structures.

Polarized Oxygen Kα and Copper Lα X-Ray Emission Spectroscopy of YBa2Cu3O7

1995 ◽  
Vol 50 (10) ◽  
pp. 935-941
Author(s):  
A. Kottmann ◽  
R. Siebinger ◽  
S. Steeb
Keyword(s):  
Emission Spectroscopy ◽  
Electron Probe ◽  
High Temperature Superconductor ◽  
Local Density ◽  
Density Approximation ◽  
X Ray ◽  
Electron Probe Microanalyzer ◽  
Band Structure Calculations ◽  
Cluster Calculations ◽  
Structure Calculations

Abstract The high temperature superconductor YBa2Cu3O7 is characterized by a very anisotropic structure. The electronic structure of this compound is studied using high resolution valence band spectroscopy within an electron probe microanalyzer. From single crystals and melt-textured specimens,orientation dependent Cu-Lα spectra are obtained using a beryl crystal. The Cu-Lα spectra with polarization parallel to the z-direction show a larger energetic breadth compared to those obtained with polarization perpendicular to z. This is caused by occupied Cu3d3z2-r2 like states, as could be shown by other workers using cluster calculations.With a chlinochlore crystal, the polarized O-Kα, spectra can be used to investigate the orientation of single crystal areas. The spectra map the bandlike O2p states. In contrast to the Cu-Lα spectra,the partial O -Kα spectra agree with band structure calculations in the local density approximation done by other workers.

STUDY OF Ba CORE LEVEL BINDING ENERGIES IN A YBa2Cu3O~7 THIN FILM

1993 ◽  
Vol 07 (08) ◽  
pp. 555-564 ◽  
Author(s):  
P. SRIVASTAVA ◽  
N. L. SAINI ◽  
B. R. SEKHAR ◽  
S. K. SHARMA ◽  
H. S. CHAUHAN ◽  
...  
Keyword(s):  
Thin Film ◽  
Binding Energy ◽  
Photoelectron Spectroscopy ◽  
Binding Energies ◽  
Core Level ◽  
Energy Component ◽  
Xps Spectra ◽  
X Ray ◽  
Energy Components

A thin film of superconducting YBa 2 Cu 3 O ~7 (YBCO) system (Tc ~ 89 K ) has been studied by x-ray photoelectron spectroscopy (XPS) to investigate the core level electronic structure. The Ba 3d and 4d core level XPS spectra show three binding energy components with the high binding energy component originating from the non-superconducting surface of the system. The role of oxygen ordering/disordering has been discussed to explain the origin of the other two bulk-dependent components. An attempt has been made to resolve some of the discrepancies in the Ba core level spectra reported earlier.

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

O 1s X-ray absorption spectra and band structure calculations of Ca1−xSrxRuO3

2004 ◽  
Vol 377 (1-2) ◽  
pp. 25-28 ◽  
Author(s):  
J. Manica ◽  
M. Abbate ◽  
J.E. Gayone ◽  
J.A. Guevara ◽  
S.L. Cuffini
Keyword(s):  
Band Structure ◽  
Absorption Spectra ◽  
X Ray ◽  
Band Structure Calculations ◽  
X Ray Absorption ◽  
Structure Calculations

scholarly journals On the prediction of core level binding energies in molecules, surfaces and solids

2018 ◽  
Vol 20 (13) ◽  
pp. 8403-8410 ◽  
Author(s):  
Francesc Viñes ◽  
Carmen Sousa ◽  
Francesc Illas
Keyword(s):  
Photoelectron Spectroscopy ◽  
State Of The Art ◽  
Binding Energies ◽  
Core Level ◽  
Chemical Environment ◽  
X Ray ◽  
Unique Information

Core level binding energies, measured by X-ray photoelectron spectroscopy providing unique information regarding the chemical environment of atoms in a system, can be estimated by a diversity of state-of-the-art accurate methods here detailed.

scholarly journals Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions

2019 ◽  
Vol 21 (18) ◽  
pp. 9399-9406 ◽  
Author(s):  
Marc Figueras ◽  
Carmen Sousa ◽  
Francesc Illas
Keyword(s):  
Binding Energy ◽  
Electron Correlation ◽  
Photoelectron Spectroscopy ◽  
Core Level ◽  
Final State ◽  
X Ray ◽  
Core Level Binding Energy

The influence of electron correlation into the decomposition of core level binding energy shifts, measured by X-ray photoelectron spectroscopy (XPS), into initial and final effects is analysed for a series of molecules where these effects are noticeable.

Kristall- und elektronische Struktur von LaAlSi2 / Crystal and Electronic Structure of LaAlSi2

2001 ◽  
Vol 56 (7) ◽  
pp. 620-625 ◽  
Author(s):  
Christian Kranenberg ◽  
Dirk Johrendt ◽  
Albrecht Mewis ◽  
Winfried Kockelmann
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Neutron Diffraction ◽  
Structure Type ◽  
X Ray ◽  
Arc Melting ◽  
Band Structure Calculations ◽  
Ray Methods ◽  
Structure Calculations ◽  
Crystal And Electronic Structure

Abstract LaAlSi2 (a = 4.196(2), c = 11.437(7) Å; P3̄ml; Z = 2) was synthesized by arc-melting of preheated mixtures of the elements. The compound was investigated by means of X-ray methods and by neutron diffraction. The crystal structure can be described as a stacking variant of two different segments. The first one corresponds to the CaAl2Si2 structure type (LaAl2Si2), the second one with the A1B2 structure type (LaSi2). The segments are stacked along [001]. The electronic structure of the compound is discussed on the basis of LMTO band structure calculations.

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