Calculation of X-ray Magnetic Circular Dichroism for Sr-Substituted LaCoO3 by Discrete-Variational Hartree–Fock–Slater Method
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概要
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The ground and $1s$ core-hole states have been calculated by a DV-X$\alpha$ discrete-variational Hartree–Fock–Slater method for a 51-atom model of LaCoO3 with Sr substitution within the fifth neighbor shell. First-principles calculations reproduced the experimental spectra of X-ray magnetic circular dichroism (XMCD) at the Co $K$-absorption edge, where a hybridization of Co $3d$,$4 p$ and O $2 p$ stabilizes a magnetic state of La1-xSrxCoO3. It was found that the $\pi$ bonding and $\sigma^{*}$ antibonding orbitals exist near the Fermi level, which is consistent with the interpretation based on the ligand field theory. The XMCD calculation shows a change of Co $3d$ electrons between the low-spin and high-spin states within a narrow energy range of $\pm 0.3$ eV from the Fermi level, where the Co–O molecular orbital may contribute to produce an intermediate state.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2007-03-15
著者
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HANASHIMA Takayasu
Materials and Structure Laboratory, Tokyo Institute of Technology
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SHIMIZU Norio
Materials and Structure Laboratory, Tokyo Institute of Technology
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Yamawaki Kouji
Materials And Structures Laboratory Tokyo Institute Of Technology
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Sasaki Satoshi
Materials And Structures Laboratory Tokyo Institute Of Technology
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Shimizu Norio
Materials and Structures Laboratory, Tokyo Institute of Technology, Nagatsuta, Midori-ku, Yokohama 226-8503, Japan
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Yamawaki Kouji
Materials and Structure Laboratory, Tokyo Institute of Technology, Nagatsuta 4259, Midori, Yokohama 226-8503, Japan
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Sasaki Satoshi
Materials and Structure Laboratory, Tokyo Institute of Technology, Nagatsuta 4259, Midori, Yokohama 226-8503, Japan
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Sasaki Satoshi
Materials and Structures Laboratory, Tokyo Institute of Technology, Nagatsuta, Midori-ku, Yokohama 226-8503, Japan
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