Partitioning Method Applied to X-Ray Absorption Near Edge Structure Calculations

Fujikawa, Takashi; Nakamura, Kazuto; Nagamatsu, Shin‐ichi; Rehr, J. J.

doi:10.1143/jpsj.71.357

Cited by 11 publications

(7 citation statements)

References 18 publications

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“…The calculation procedure of the XANES spectra based on real space full multiple scattering theory proposed by Fujikawa et al [1][2][3][4][5] is same as the previous report [10]. Here we introduce the theory briefly.…”

Section: Experimental and Theorymentioning

confidence: 95%

“…Usually, the interpretation of XANES spectra is complicated because the shapes of XANES spectra are strongly influenced by the empty states, the electronic structure and the coordination structure of x-ray absorbing atom. In order to analyze XANES spectra, we apply real space full multiple scattering theory proposed by Fujikawa et al [1][2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Ligand and Charge Dependence for Absorption Edge in XANES Spectra of TPP[Fe(Pc)L₂]₂ Systems

Takahashi¹,

Watanabe²,

Niki³

et al. 2014

Proceedings of the 12th Asia Pacific Physics Conference (APPC12)

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We apply real space full multiple scattering theory to interpret the Fe K-edge XANES spectra of TPP[Fe(Pc)L 2 ] 2 (L=CN, Cl and Br) systems, which show the giant magnetoresistance (GMR) at the low temperatures. In the previous paper, we have reported the absorption edge shift of the XANES spectra, whose origin remains unclear, for TPP[Fe(Pc)L 2 ] 2 systems. In order to clarify the relation between the charge of the Fe atom, the local structure of the axial ligand and the XANES spectra, we improve the calculation of the XANES spectra by taking into account the wider region including the neighboring Fe(Pc)L 2 and TPP molecules. Our multiple scattering analyses suggest that the spectral shape is strongly influenced by the distance between a central Fe and axial ligands L. The number of Fe 3d electrons obtained by density functional theory calculations show weak dependence on the axial ligands L. The EXAFS spectra, the polarization dependence and the temperature dependence of the XANES spectra are also discussed.

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Section: Experimental and Theorymentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

Ligand and Charge Dependence for Absorption Edge in XANES Spectra of TPP[Fe(Pc)L₂]₂ Systems

Takahashi¹,

Watanabe²,

Niki³

et al. 2014

Proceedings of the 12th Asia Pacific Physics Conference (APPC12)

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“…The XANES theory used in this report is based on the short-range-order full multiple scattering theory proposed by Fujikawa et al [6]. Later this theory was modified by a partitioning technique in order to reduce the computation time [7][8][9][10]. Here, we summarize the theoretical methods.…”

Section: Theorymentioning

confidence: 99%

XANES Analysis of Phthalocyanine Molecular Conductor

Takahashi

Konishi

Fujikawa

et al. 2012

e-J. Surf. Sci. Nanotechnol.

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The dicyano(phthalocyaninato)iron molecular conductor shows the Giant Magnetoresistance (GMR) effect. In order to investigate the effect of the molecular structure and charge on the X-ray absorption in the Fe(Pc)(CN)2 molecule, we measured the Fe K-edge X-ray Absorption Near Edge Structure (XANES) spectra in the TPP[Fe(Pc)L2]2 (L=CN, Br, and Cl), DMDP[Fe(Pc)(CN)2], and [(n-C7H15)4N][Fe(Pc)(CN)2]. In 7134-7152 eV, we found the clear difference in the XANES spectra between these Fe(Pc)(CN)2 compounds. Our multiple scattering calculations indicate that the local structure of the iron and CN ligand, which tends to be changed by the nominal charge in the Pc ring, causes the spectral change.

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“…The XANES theory used in this study is based on the short‐range‐order full multiple scattering theory derived by Fujikawa et al . The X‐ray absorption cross section σ from the core orbital

ϕ_{c} (r) = R_{l_{c}} (r) Y_{l_{c}} (\overset{r}{true}), L_{c} = (l_{c}, m_{c})

, at site A (X‐ray absorbing atom) is given by Eqn for photoelectron kinetic energy ε k = k 2 /2.…”

Section: Theorymentioning

confidence: 99%

Ni K‐edge XAFS analysis of NiO thin film with multiple scattering theory

Denny

Takahashi

Niki

et al. 2014

Surface & Interface Analysis

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a Nickel oxide is a p-type semiconductor with wide band gaps of 3-4 eV. The defects of O or Ni atoms are essential to explain some specific features of the semiconductors. The information of the local structure around Ni is important to clarify the conduction mechanism. We investigate the Ni K-edge X-ray absorption fine structure spectra of the nickel oxide thin films in order to obtain the structural information around Ni. For the X-ray absorption near edge structure (XANES) analyses, we apply a full multiple scattering theory. The experimental results suggest that the crystallinity of the thin films depends on the annealing temperature. The distances of Ni-O and Ni-Ni are 1.984 and 2.747 Å for the sample annealed at 100°C and 2.084 and 2.947 Å for the sample annealed at 300°C, respectively. Our multiple scattering calculations can satisfactorily explain the experimental result.

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Partitioning Method Applied to X-Ray Absorption Near Edge Structure Calculations

Cited by 11 publications

References 18 publications

Ligand and Charge Dependence for Absorption Edge in XANES Spectra of TPP[Fe(Pc)L₂]₂ Systems

Ligand and Charge Dependence for Absorption Edge in XANES Spectra of TPP[Fe(Pc)L₂]₂ Systems

XANES Analysis of Phthalocyanine Molecular Conductor

Ni K‐edge XAFS analysis of NiO thin film with multiple scattering theory

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Partitioning Method Applied to X-Ray Absorption Near Edge Structure Calculations

Cited by 11 publications

References 18 publications

Ligand and Charge Dependence for Absorption Edge in XANES Spectra of TPP[Fe(Pc)L2]2 Systems

Ligand and Charge Dependence for Absorption Edge in XANES Spectra of TPP[Fe(Pc)L2]2 Systems

XANES Analysis of Phthalocyanine Molecular Conductor

Ni K‐edge XAFS analysis of NiO thin film with multiple scattering theory

Contact Info

Product

Resources

About

Ligand and Charge Dependence for Absorption Edge in XANES Spectra of TPP[Fe(Pc)L₂]₂ Systems

Ligand and Charge Dependence for Absorption Edge in XANES Spectra of TPP[Fe(Pc)L₂]₂ Systems