Theoretical ELNES using one-particle and multi-particle calculations
One-, two-, and many-particle calculations for electron-energy-loss near-edge structures
(ELNES) are reviewed. The most important point for the ELNES calculation is the proper …
(ELNES) are reviewed. The most important point for the ELNES calculation is the proper …
First-principles calculation of spectral features, chemical shift and absolute threshold of ELNES and XANES using a plane wave pseudopotential method
Spectral features, chemical shifts, and absolute thresholds of electron energy loss near-
edge structure (ELNES) and x-ray absorption near-edge structure (XANES) for selected …
edge structure (ELNES) and x-ray absorption near-edge structure (XANES) for selected …
A DFT study of ZnO, Al2O3 and SiO2; combining X-ray spectroscopy, chemical bonding and Wannier functions
GB Grad, ER González, J Torres-Díaz… - Journal of Physics and …, 2022 - Elsevier
The electronic properties of a group of oxides with important technological applications were
studied performing ab initio calculations. Al 2 O 3 is an important ceramic and catalyst …
studied performing ab initio calculations. Al 2 O 3 is an important ceramic and catalyst …
4D Imaging of ZnO-Coated Nanoporous Al2O3 Aerogels by Chemically Sensitive Ptychographic Tomography: Implications for Designer Catalysts
H Yuan, H Yuan, T Casagrande… - ACS Applied Nano …, 2021 - ACS Publications
The 3D chemical structure (4D spectromicroscopy) of nanoporous Al2O3 aerogels coated
with ZnO by atomic layer deposition (ALD) was studied by multienergy scanning …
with ZnO by atomic layer deposition (ALD) was studied by multienergy scanning …
Core-hole effect on dipolar and quadrupolar transitions of and at Ti edge
Experimental pre-edge fine structures in the x-ray absorption spectra of Sr Ti O 3 and Ba Ti
O 3 at Ti K edge are successfully reproduced within the framework of first-principles one …
O 3 at Ti K edge are successfully reproduced within the framework of first-principles one …
Nanoscale liquid Al phase formation through beam heating of MgAl 2 O 4 in TEM
In this study, electron-beam irradiation of a MgAl2O4 single-crystalline thin-film specimen in
a transmission electron microscope reveals an unexpected formation of nanoscale liquid Al …
a transmission electron microscope reveals an unexpected formation of nanoscale liquid Al …
A valence state evaluation of a positive electrode material in an Li-ion battery with first-principles K-and L-edge XANES spectral simulations and resonance …
K Kubobuchi, M Mogi, M Matsumoto, T Baba… - Journal of Applied …, 2016 - pubs.aip.org
X-ray absorption near edge structure (XANES) analysis is an element-specific method for
proving electronic state mostly in the field of applied physics, such as battery and catalysis …
proving electronic state mostly in the field of applied physics, such as battery and catalysis …
Core-hole effect on XANES and electronic structure of minor actinide dioxides with fluorite structure
C Suzuki, T Nishi, M Nakada, M Akabori… - Journal of Physics and …, 2012 - Elsevier
The authors investigated theoretically core-hole effects on X-ray absorption near-edge
structures (XANES) of Np and Am LIII in neptunium dioxide (NpO2) and americium dioxide …
structures (XANES) of Np and Am LIII in neptunium dioxide (NpO2) and americium dioxide …
Connections between resonant inelastic x-ray scattering and complementary x-ray spectroscopies: Probing excitons at the edges of
ML Urquiza, M Gatti, F Sottile - Physical Review B, 2024 - APS
We present an ab initio study of neutral core and valence electronic excitations in α-Al 2 O 3
by solving the Bethe-Salpeter equation (BSE) of many-body perturbation theory within an all …
by solving the Bethe-Salpeter equation (BSE) of many-body perturbation theory within an all …
Electronic and Chemical State of Aluminum from the Single- (K) and Double-Electron Excitation (KLII&III, KLI) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al3+·(H2O …
JL Fulton, N Govind, T Huthwelker… - The Journal of …, 2015 - ACS Publications
We probe, at high energy resolution, the double electron excitation (KLII&II) X-ray absorption
region that lies approximately 115 eV above the main Al K-edge (1566 eV) of α-alumina and …
region that lies approximately 115 eV above the main Al K-edge (1566 eV) of α-alumina and …