Ab initio computation on the Fe L-edge X-ray emission spectroscopy of Fe-bearing MgSiO3 perovskite

2014 ◽  
Vol 99 (2-3) ◽  
pp. 387-392 ◽  
Author(s):  
X. Wang ◽  
T. Tsuchiya
Keyword(s):  
Ab Initio ◽  
Emission Spectroscopy ◽  
X Ray ◽  
Mgsio3 Perovskite ◽  
Ab Initio Computation

scholarly journals Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures

2019 ◽  
Vol 21 (19) ◽  
pp. 10070-10074 ◽  
Author(s):  
Kartik Pilar ◽  
Zeyu Deng ◽  
Molleigh B. Preefer ◽  
Joya A. Cooley ◽  
Raphaële Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Ab Initio ◽  
Crystal Structures ◽  
31P Nmr ◽  
Geometry Optimization ◽  
Chemical Shift Tensors ◽  
X Ray ◽  
Ab Initio Computation ◽  
Inorganic Phosphates

The complete 31P NMR chemical shift tensors for 22 inorganic phosphates obtained from ab initio computation are found to correspond closely to experimentally obtained parameters. The cases where correspondence is significantly improved upon geometry optimization point to the crystal structures requiring correction.

Electronic structure of a-Si3N4 : AB initio cluster calculations and soft X-ray emission spectroscopy study

1989 ◽  
Vol 114 ◽  
pp. 495-497 ◽  
Author(s):  
E.P. Domashevskaya ◽  
Yu.K. Timoshenko ◽  
V.A. Terekhov ◽  
E.N. Desyatirikova ◽  
E.Yu. Bulycheva ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Emission Spectroscopy ◽  
Spectroscopy Study ◽  
X Ray ◽  
Cluster Calculations

The valence ionization energies of Ni(CN)42- studied by X-ray emission spectroscopy and by an ab initio green's function calculation

1985 ◽  
Vol 121 (6) ◽  
pp. 482-484 ◽  
Author(s):  
David A. Taylor ◽  
Ian H. Hillier ◽  
Mark Vincent ◽  
Martyn F. Guest ◽  
Alastair A. MacDowell ◽  
...  
Keyword(s):  
Ab Initio ◽  
Green’S Function ◽  
Green's Function ◽  
Emission Spectroscopy ◽  
Ionization Energies ◽  
X Ray ◽  
Function Calculation

Pressure induced high spin-low spin transition in FeSe superconductor studied by x-ray emission spectroscopy and ab initio calculations

2011 ◽  
Vol 99 (6) ◽  
pp. 061913 ◽  
Author(s):  
Ravhi S. Kumar ◽  
Yi Zhang ◽  
Yuming Xiao ◽  
Jason Baker ◽  
Andrew Cornelius ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
High Spin ◽  
Emission Spectroscopy ◽  
Spin Transition ◽  
X Ray

Signal/Noise Ratio and Elemental Detectivity by Eels

1982 ◽  
Vol 40 ◽  
pp. 488-489
Author(s):  
R. F. Egerton
Keyword(s):  
Energy Loss ◽  
Electron Energy ◽  
Elemental Analysis ◽  
Electron Energy Loss Spectroscopy ◽  
Emission Spectroscopy ◽  
X Ray ◽  
Signal Noise ◽  
Characteristic Signal ◽  
Noise Ratio ◽  
Electron Energy Loss

An important parameter governing the sensitivity and accuracy of elemental analysis by electron energy-loss spectroscopy (EELS) or by X-ray emission spectroscopy is the signal/noise ratio of the characteristic signal.

scholarly journals The Degree of Oxidation of Graphene Oxide

Nanomaterials ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 560
Author(s):  
Alexandra Carvalho ◽  
Mariana C. F. Costa ◽  
Valeria S. Marangoni ◽  
Pei Rou Ng ◽  
Thi Le Hang Nguyen ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Ab Initio ◽  
State Of The Art ◽  
High Accuracy ◽  
Precise Determination ◽  
Photoemission Spectroscopy ◽  
Pristine Graphene ◽  
X Ray ◽  
Degree Of Oxidation

We show that the degree of oxidation of graphene oxide (GO) can be obtained by using a combination of state-of-the-art ab initio computational modeling and X-ray photoemission spectroscopy (XPS). We show that the shift of the XPS C1s peak relative to pristine graphene, ΔEC1s, can be described with high accuracy by ΔEC1s=A(cO−cl)2+E0, where c0 is the oxygen concentration, A=52.3 eV, cl=0.122, and E0=1.22 eV. Our results demonstrate a precise determination of the oxygen content of GO samples.

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