First-principle calculations ofK-edge X-ray absorption spectra for small iron and nickel clusters

1989 ◽  
Vol 13 (2) ◽  
pp. 153-159 ◽  
Author(s):  
B. W�stberg ◽  
A. Ros�n ◽  
D. E. Ellis
Keyword(s):  
Absorption Spectra ◽  
First Principle ◽  
X Ray ◽  
First Principle Calculations ◽  
Nickel Clusters ◽  
X Ray Absorption

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Durga Sankar Vavilapalli ◽  
Ambrose A. Melvin ◽  
F. Bellarmine ◽  
Ramanjaneyulu Mannam ◽  
Srihari Velaga ◽  
...  
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Photoelectron Spectroscopy ◽  
Diffraction Method ◽  
Lattice Parameter ◽  
First Principle ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Principle Calculations ◽  
Photodegradation Efficiency

AbstractIdeal sillenite type Bi12FeO20 (BFO) micron sized single crystals have been successfully grown via inexpensive hydrothermal method. The refined single crystal X-ray diffraction data reveals cubic Bi12FeO20 structure with single crystal parameters. Occurrence of rare Fe4+ state is identified via X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). The lattice parameter (a) and corresponding molar volume (Vm) of Bi12FeO20 have been measured in the temperature range of 30–700 °C by the X-ray diffraction method. The thermal expansion coefficient (α) 3.93 × 10–5 K−1 was calculated from the measured values of the parameters. Electronic structure and density of states are investigated by first principle calculations. Photoelectrochemical measurements on single crystals with bandgap of 2 eV reveal significant photo response. The photoactivity of as grown crystals were further investigated by degrading organic effluents such as Methylene blue (MB) and Congo red (CR) under natural sunlight. BFO showed photodegradation efficiency about 74.23% and 32.10% for degrading MB and CR respectively. Interesting morphology and microstructure of pointed spearhead like BFO crystals provide a new insight in designing and synthesizing multifunctional single crystals.

scholarly journals Theoretical description of optical and x-ray absorption spectra of MgO including many-body effects

2021 ◽  
Vol 103 (19) ◽  
Author(s):  
Vijaya Begum ◽  
Markus E. Gruner ◽  
Christian Vorwerk ◽  
Claudia Draxl ◽  
Rossitza Pentcheva
Keyword(s):  
Absorption Spectra ◽  
Theoretical Description ◽  
Many Body ◽  
X Ray ◽  
Many Body Effects ◽  
X Ray Absorption

scholarly journals Soft X-ray absorption spectra in the CK region of carbon black and spectral analysis using the discrete variational Xα method

TANSO ◽  
2009 ◽  
Vol 2009 (236) ◽  
pp. 2-8 ◽  
Author(s):  
Yasuji Muramatsu ◽  
Ryusuke Harada ◽  
Muneyuki Motoyama ◽  
Eric M. Gullikson
Keyword(s):  
Spectral Analysis ◽  
Carbon Black ◽  
Absorption Spectra ◽  
X Ray ◽  
X Ray Absorption
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