Theoretical justification of ground-state moment analysis of magnetic dichroic x-ray absorption spectra for3dtransition metals

2006 ◽  
Vol 74 (22) ◽  
Author(s):  
F. Dörfler ◽  
M. Fähnle
Keyword(s):  
Absorption Spectra ◽  
Ground State ◽  
Moment Analysis ◽  
Theoretical Justification ◽  
X Ray ◽  
X Ray Absorption ◽  
State Moment

CORE-HOLE EFFECT IN THE Ce L3 X-RAY ABSORPTION SPECTRA OF CeO2 AND CeFe2: NEW EXAMINATION BY USING RESONANT X-RAY EMISSION SPECTROSCOPY

2013 ◽  
Vol 27 (16) ◽  
pp. 1330012 ◽  
Author(s):  
A. KOTANI
Keyword(s):  
Absorption Spectra ◽  
Ground State ◽  
Theoretical Calculations ◽  
Emission Spectra ◽  
Core Hole ◽  
Final State ◽  
X Ray ◽  
The Core ◽  
X Ray Absorption ◽  
Hole Effect

We consider two different resonant X-ray emission spectra for Ce compounds: Ce 3d to 2p X-ray emission (denoted by 3d-RXES) and valence to 2p X-ray emission (v-RXES), both of which follow the Ce 2p to 5d resonant excitation. We propose that the comparison of the 3d- and v-RXES spectra is a new powerful method of directly detecting the core-hole effect in the final state of Ce L 3 X-ray absorption spectra (XAS). We applied this method to recent experimental RXES spectra for CeO 2 and CeFe 2, and showed unambiguously that the core-hole effect should be essential in the XAS of both materials. This result is confirmed by theoretical calculations, which reproduce well the experimental RXES and XAS spectra. We conclude that the ground state of CeO 2 is in the mixed state of 4f0 and [Formula: see text] configurations, where [Formula: see text] is a ligand hole, instead of a pure 4f0 configuration which was proposed recently by first-principles energy band calculations. Also, we conclude that the double peaks observed in L 3 XAS of CeFe 2 are caused by the 4f0 and 4f1 configurations, which are mixed in the ground state but separated in energy by the large core-hole potential in the final state of XAS.

Interpretation of x-ray absorption spectra by means of unoccupied orbitals of the ground state

1973 ◽  
Vol 14 (2) ◽  
pp. 234-238 ◽  
Author(s):  
L. N. Mazalov ◽  
A. P. Sadovskii ◽  
P. I. Vadash ◽  
F. G. Gel'mukhanov
Keyword(s):  
Absorption Spectra ◽  
Ground State ◽  
X Ray ◽  
X Ray Absorption

SYMMETRY OF THE HOLE STATES IN BiCaSrCuO HIGH-Tc SUPERCONDUCTORS

1988 ◽  
Vol 02 (11n12) ◽  
pp. 1313-1318 ◽  
Author(s):  
A. BIANCONI ◽  
P. CASTRUCCI ◽  
M. DE SANTIS ◽  
A. DI CICCO ◽  
A. FABRIZI ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Ground State ◽  
Superconducting Materials ◽  
Molecular Symmetry ◽  
High Tc Superconductors ◽  
High Tc ◽  
X Ray ◽  
Oriented Film ◽  
X Ray Absorption

Polarized Cu L3-edge X-ray absorption spectra (XAS) of oriented film of Bi 2 Sr 2 Ca 1 Cu 2 O y have been measured to determine the symmetry of the orbital of the electronic holes. The states with the configuration 3d9L (L indicates ligand holes) have been detected. The holes d in superconducting materials are found to be in the antiferromagnetic band with b1 symmetry, derived by the Cu 3dx2 - y2 orbital, but also in a second band with a1 molecular symmetry, derived by Cu 3dz2 - r2 orbital at the Cu site. Our results can be rationalized with the formation of both d (b1) L and d (a1) L states in the ground state of this high-T c superconductor.

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 Revealing noncollinear magnetic ordering at the atomic scale via XMCD

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Fridtjof Kielgast ◽  
Ivan Baev ◽  
Torben Beeck ◽  
Federico Pressacco ◽  
Michael Martins
Keyword(s):  
Ground State ◽  
Magnetic Circular Dichroism ◽  
Magnetic Moments ◽  
Magnetic Ordering ◽  
Atomic Scale ◽  
Angle Of Incidence ◽  
X Ray ◽  
First Time ◽  
X Ray Absorption ◽  
Magnetic Sublattices

AbstractMass-selected V and Fe monomers, as well as the heterodimer $${\text{Fe}}_1{\text{V}}_1$$ Fe 1 V 1 , were deposited on a Cu(001) surface. Their electronic and magnetic properties were investigated via X-ray absorption (XAS) and X-ray magnetic circular dichroism (XMCD) spectroscopy. Anisotropies in the magnetic moments of the deposited species could be examined by means of angle resolving XMCD, i.e. changing the X-ray angle of incidence. A weak adatom-substrate-coupling was found for both elements and, using group theoretical arguments, the ground state symmetries of the adatoms were determined. For the dimer, a switching from antiparallel to parallel orientation of the respective magnetic moments was observed. We show that this is due to the existence of a noncollinear spin-flop phase in the deposited dimers, which could be observed for the first time in such a small system. Making use of the two magnetic sublattices model, we were able to find the relative orientations for the dimer magnetic moments for different incidence angles.

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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