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Author Ikeno, Hidekazu
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ ABSORPTION ♦ CONFIGURATION INTERACTION ♦ HAMILTONIANS ♦ IRON IONS ♦ MAGNETIC CIRCULAR DICHROISM ♦ MAGNETISM ♦ MAGNETIZATION ♦ OXIDATION ♦ OXIDES ♦ POLARIZATION ♦ TITANATES ♦ TITANIUM IONS ♦ TRANSITION ELEMENTS ♦ VALENCE ♦ X RADIATION ♦ X-RAY SPECTRA ♦ ZEEMAN EFFECT
Abstract X-ray magnetic circular dichroism (XMCD) is widely used for the characterization of magnetism of materials. However, information from XMCD related to the atomic, electronic, and magnetic structures is not fully utilized due to the lack of reliable theoretical tools for spectral analysis. In this work, the first-principles configuration interaction (CI) calculations for X-ray absorption spectra developed by the author were extended for the calculation of XMCD, where the Zeeman energy was taken into the Hamiltonian of the CI to mimic magnetic polarization in the solid state. This technique was applied to interpret the L{sub 2,3} XMCD from 3d transition metal complex oxides, such as NiFe{sub 2}O{sub 4} and FeTiO{sub 3}. The experimental XMCD spectra were quantitatively reproduced using this method. The oxidation states as well as the magnetic ordering between transition metal ions on crystallographically different sites in NiFe{sub 2}O{sub 4} can be unambiguously determined. A first-principles analysis of XMCD in FeTiO{sub 3} revealed the presence of Fe{sup 3+} and Ti{sup 3+} ions, which indicates that the charge transfer from Fe to Ti ions occurs. The origin of magnetic polarization of Ti ions in FeTiO{sub 3} was also discussed.
ISSN 00218979
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-10-14
Publisher Place United States
Journal Journal of Applied Physics
Volume Number 120
Issue Number 14


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