A Method of Incorporating the Composition into the Calculation of the Si Kβ X-ray Emission Spectrum of the SiO2 — CaO Binary Glass with the DV-X α Molecular Orbital Calculation

1999 ◽  
Vol 579 ◽  
Author(s):  
M. Morishita ◽  
K. Koyama ◽  
T. Kikko
Keyword(s):  
Molecular Orbital ◽  
Density Of States ◽  
Present Method ◽  
Emission Spectra ◽  
Molecular Orbital Calculation ◽  
Partial Density ◽  
Oxide Content ◽  
X Ray ◽  
Binary Glass ◽  
Ionic Configuration

ABSTRACTSi KB X-ray emission spectra of SiO2—CaO binary glasses simulated with the DV-X α molecular orbital calculation were compared with ones measured by EPMA. The composition of the glass has been incorporated in the calculation of the Si 3p partial density of states (PDOS). The Si 3p PDOS, as a function of the CaO content, agreed well with the measured Si Kβ X-ray emission spectra of the 62.4mol%SiO2 – 37.6mol%CaO and 43.3mol%SiO2 – 56.7mol%CaO binary glasses. The present method was found to provide a very useful means of clarifying the change in the ionic configuration of the glass with the metal oxide content.

Molecular orbital calculation of graphite K-V X-ray emission spectra

1999 ◽  
Vol 54 (1) ◽  
pp. 189-196 ◽  
Author(s):  
Takahiro Kaneyoshi ◽  
Yoshiyuki Kowada ◽  
Takeo Tanaka ◽  
Jun Kawai ◽  
Muneyuki Motoyama
Keyword(s):  
Molecular Orbital ◽  
Emission Spectra ◽  
Molecular Orbital Calculation ◽  
X Ray

Chemical State Analysis by Soft X-ray Emission Spectra with Molecular-Orbital Calculations

1990 ◽  
Vol 34 ◽  
pp. 91-103
Author(s):  
Jun Kawai
Keyword(s):  
Molecular Orbital ◽  
Emission Spectra ◽  
Molecular Orbital Calculation ◽  
Chemical State ◽  
Molecular Orbital Calculations ◽  
Metal Compounds ◽  
X Ray ◽  
Chemical Effects ◽  
Avoided Crossing ◽  
Simple Picture

This paper deals with soft X-ray spectra of compounds which have one or more spectator hole(s) in the valence orbitals. The aim is to give a simple picture of the complicated chemical effects and to describe implications of the chemical effects to know the chemical state from the complicated spectra of materials. The first example of the system which has a spectator hole in the valence orbital is the intensity modifications of the shake-off satellites (KM-→LM) in chlorine Kα spectra. The second example of the system which has spectator holes in the valence orbitals is the multiplet structure of Lα spectra of the transition-metal compounds. It is described that the chemical effects of these two systems are clearly interpreted by the avoided crossing [1] of the molecular orbitals, one of which has a localized hole. We also describe the systems which have no spectator holes. The interpretation of the X-ray spectra of these systems are easy by a molecular-orbital calculation at the ground state.

scholarly journals Probing LaMO3 Metal and Oxygen Partial Density of States Using X-ray Emission, Absorption, and Photoelectron Spectroscopy

2015 ◽  
Vol 119 (4) ◽  
pp. 2063-2072 ◽  
Author(s):  
Wesley T. Hong ◽  
Kelsey A. Stoerzinger ◽  
Brian Moritz ◽  
Thomas P. Devereaux ◽  
Wanli Yang ◽  
...  
Keyword(s):  
Density Of States ◽  
Photoelectron Spectroscopy ◽  
Partial Density ◽  
X Ray ◽  
Partial Density Of States

ELECTRON STRUCTURE INVESTIGATIONS OF InGaP/GaAs(100) HETEROSTRUCTURES WITH InP QUANTUM DOTS

2007 ◽  
Vol 06 (03n04) ◽  
pp. 215-219
Author(s):  
E. P. DOMASHEVSKAYA ◽  
V. A. TEREKHOV ◽  
V. M. KASHKAROV ◽  
S. YU. TURISHCHEV ◽  
S. L. MOLODTSOV ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Emission Spectra ◽  
Luminescence Spectra ◽  
Partial Density ◽  
Edge Structure ◽  
X Ray ◽  
Metal Organic ◽  
Structure Investigations ◽  
First Time ◽  
Inp Quantum Dots

Ultrasoft X-ray emission spectra (USXES) and X-ray absorption near-edge structure (XANES) spectra with the use of synchrotron radiation in the range of P L2,3-edges were obtained for the first time for nanostructures with InP quantum dots grown on GaAs 〈100〉 substrates by vapor-phase epitaxy from metal–organic compounds. These spectra represent local partial density of states in the valence and conduction bands. The additional XANES peak is detected; its intensity depends on the number of monolayers forming quantum dots. Assumptions are made on the band-to-band origin of luminescence spectra in the studied nanostructures.

Bulk and Surface Electronic Structure of GaN Measured Using Angle-Resolved Photoemission, Soft X-ray Emission and Soft X-ray Absorption

1996 ◽  
Vol 449 ◽  
Author(s):  
Kevin E. Smith ◽  
Sarnjeet S Dhesi ◽  
Laurent-C. Duda ◽  
Cristian B Stagarescu ◽  
J. H. Guo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Valence Band ◽  
Absorption Spectra ◽  
Conduction Band ◽  
Brillouin Zone ◽  
Emission Spectra ◽  
Partial Density ◽  
High Symmetry ◽  
X Ray ◽  
X Ray Absorption

ABSTRACTThe electronic structure of thin film wurtzite GaN has been studied using a combination of angle resolved photoemission, soft x-ray absorption and soft x-ray emission spectroscopies. We have measured the bulk valence and conduction band partial density of states by recording Ga L- and N K- x-ray emission and absorption spectra. We compare the x-ray spectra to a recent ab initio calculation and find good overall agreement. The x-ray emission spectra reveal that the top of the valence band is dominated by N 2p states, while the x-ray absorption spectra show the bottom of the conduction band as a mixture of Ga 4s and N 2p states, again in good agreement with theory. However, due to strong dipole selection rules we can also identify weak hybridization between Ga 4s- and N 2p-states in the valence band. Furthermore, a component to the N K-emission appears at approximately 19.5 eV below the valence band maximum and can be identified as due to hybridization between N 2p and Ga 3d states. We report preliminary results of a study of the full dispersion of the bulk valence band states along high symmetry directions of the bulk Brillouin zone as measured using angle resolved photoemission. Finally, we tentatively identify a non-dispersive state at the top of the valence band in parts of the Brillouin zone as a surface state.

Electronic Structures of Dyes and Phthalocyanines Estimated with “Photo-Electron Spectroscopy in Air (PESA)”

2007 ◽  
Vol 1029 ◽  
Author(s):  
Yoshiyuki Nakajima ◽  
D. Yamashita ◽  
A. Ishizaki ◽  
B. Pellissier ◽  
M. Uda
Keyword(s):  
Molecular Orbital ◽  
Density Of States ◽  
Calculation Method ◽  
Electronic Structures ◽  
Electron Spectroscopy ◽  
Molecular Orbital Calculation ◽  
Ionization Potentials ◽  
Incident Photon ◽  
Threshold Energies ◽  
Photoemission Threshold

AbstractThe near-edge electronic structures of several dyes and phtalocyanines were investigated using Photo-Electron Spectroscopy in Air (PESA). The ionization potentials (IPs) of N3, N719, Z907, D102, D149 and D205 were derived from observed photoemission threshold energies to be 5.88, 5.47, 5.44, 5.53, 5.44 and 5.49eV, respectively. Density of states (DOS) of Fe-, Ni-, Cu- and H2-phthalocyanines were deduced from differentiation of observed photoemission yields with incident photon energies. DOS thus obtained were well compared with calculated ones estimated with use of the DV-Xα molecular orbital calculation method.

scholarly journals Molecular-orbital studies via satellite-free x-ray fluorescence: ClKabsorption andK–valence-level emission spectra of chlorofluoromethanes

1991 ◽  
Vol 43 (7) ◽  
pp. 3609-3618 ◽  
Author(s):  
R. C. C. Perera ◽  
P. L. Cowan ◽  
D. W. Lindle ◽  
R. E. LaVilla ◽  
T. Jach ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Emission Spectra ◽  
X Ray ◽  
Valence Level
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