Fully relativistic calculations of the L2,3-edge XANES spectra for vanadium oxides

Brik, M.G.; Ogasawara, Kazuyoshi; Ikeno, Hidekazu; Tanaka, Isao

doi:10.1140/epjb/e2006-00243-5

Cited by 58 publications

(52 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In recent years, L 2,3 -edge XANES of TM compounds have been investigated by first-principles many-electron calculations. [15][16][17][18][19][20][21] These theoretical results well explained the experimental results without any empirical parameters. However, the MCD of TM L 2,3 -edge XANES is still limited by first-principles many-electron methods.…”

Section: Introductionsupporting

confidence: 81%

Relativistic many-electron calculations of Cr3+ L2,3-edge x ray absorption near-edge structures for Cr3+:α-Al2O3 and α-Cr2O3 and magnetic circular dichroism of Cr3+L2,3-edge x ray absorption near-edge structures for Cr3+:α-Al2O3

Watanabe

Nagasaki

Ogasawara

2011

Journal of Applied Physics

View full text Add to dashboard Cite

We performed first-principles calculations for Cr3+ L2,3-edge x ray absorption near-edge structures (XANES) of Cr3+:α-Al2O3 (ruby) and α-Cr2O3 and magnetic circular dichroism (MCD) of Cr3+ L2,3-edge XANES of ruby using a relativistic multielectron method. In order to investigate the lattice relaxation effects for ruby, theoretical studies were carried out using the three types of model clusters, including the lattice relaxation effects. These theoretical XANES spectra for both ruby and α-Cr2O3 well reproduced the experimental XANES spectra. The lattice relaxation effects on the XANES spectra for ruby were very small, while the results of configuration analysis of the many-electron wave function indicated that the mixing between L2 and L3 edges was significantly large in Cr3+ L2,3-edge XANES spectra for both ruby and α-Cr2O3. In addition, XANES spectra showed that the L3-edge component significantly mixed in the L2-edge peaks, while the L3-edge component also significantly contributed to the intensity of L2-edge. The theoretical MCD spectra for ruby also well reproduced the experimental one. We also investigated the validity of the sum rules quantitatively by comparing the magnetic moments calculated from the theoretical spectra using the sum rules and those calculated directly from the explicit many-electron wave functions. The orbital moments by both methods were almost zero, and the spin moments had 10% difference between these methods. The results of the configuration analysis indicated that the magnitude of the mixing between L2 and L3 edges could be the major cause of this discrepancy.

show abstract

Section: Introductionsupporting

confidence: 81%

Relativistic many-electron calculations of Cr3+ L2,3-edge x ray absorption near-edge structures for Cr3+:α-Al2O3 and α-Cr2O3 and magnetic circular dichroism of Cr3+L2,3-edge x ray absorption near-edge structures for Cr3+:α-Al2O3

Watanabe

Nagasaki

Ogasawara

2011

Journal of Applied Physics

View full text Add to dashboard Cite

show abstract

“…It gives an opportunity to effectively model the optical transitions between different multiplets, including the X-ray absorption spectra (39)(40)(41)(42)(43)(44). The reader is kindly advised to these references for further details.…”

Section: Final Remarksmentioning

confidence: 99%

Modeling of Optical Properties of 3d and 4f Ions

Brik

2009

ECS Trans.

View full text Add to dashboard Cite

Examples of application of three different models (exchange charge model of crystal field, modified Judd-Ofelt theory and DFT-based ab initio calculations of the band structure and optical properties of pure and doped crystals) are described in the present paper. The considered hosts are as follows: CsCdCl 3 , CsCdBr 3 , and MgBr 2 doped with Ni 2+ ; 50GeO 2 -43PbO-5PbF 2 -2PrF 3 glass; pure and Nd 3+ -doped YAlO 3 . Results of calculations are discussed and compared with available experimental data.

show abstract

“…In order to evaluate the degree of mixture of AOs in MOs (or, in other words, the covalent effects), an approach analogous to the Mulliken population analysis [26] can be applied. It consists in comparison of contributions from different AOs into a given MO, which gives an opportunity to reveal the effects of the covalent bond formation and relate these results to the MO energy level diagram; several examples of application of such a treatment to various systems have been published recently [27][28][29][30].…”

Section: Methods Of Calculationsmentioning

confidence: 99%

Complex study of the crystal field splitting, “ligand–impurity ion” charge transfer transitions and high lying 4f–6s intraconfigurational transitions for all trivalent lanthanides in Cs2NaYCl6 crystal

Brik

2008

Journal of Alloys and Compounds

View full text Add to dashboard Cite

Fully relativistic calculations of the L2,3-edge XANES spectra for vanadium oxides

Cited by 58 publications

References 37 publications

Relativistic many-electron calculations of Cr3+ L2,3-edge x ray absorption near-edge structures for Cr3+:α-Al2O3 and α-Cr2O3 and magnetic circular dichroism of Cr3+L2,3-edge x ray absorption near-edge structures for Cr3+:α-Al2O3

Relativistic many-electron calculations of Cr3+ L2,3-edge x ray absorption near-edge structures for Cr3+:α-Al2O3 and α-Cr2O3 and magnetic circular dichroism of Cr3+L2,3-edge x ray absorption near-edge structures for Cr3+:α-Al2O3

Modeling of Optical Properties of 3d and 4f Ions

Complex study of the crystal field splitting, “ligand–impurity ion” charge transfer transitions and high lying 4f–6s intraconfigurational transitions for all trivalent lanthanides in Cs2NaYCl6 crystal

Contact Info

Product

Resources

About