Theory of Fe and Mn 2p X-ray absorption for RbMn[Fe(CN) 6]

Yusuke Nanba, Kozo Okada

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We calculate the Fe 2p X-ray absorption spectrum (XAS) of RbMn[Fe(CN) 6] in the ferromagnetic (FM) and photo-induced (PI) phases based on the calculation for the low-temperature (LT) and high-temperature (HT) phases. We use a configuration-interaction full-multiplet theory for a Fe(CN) 6 cluster model and take account of the influence of adjacent Mn spins on the Fe(CN) 6 cluster as an exchange field acting on the N 2p level. We predict that the Fe component of the magnetic moment can be decided by the Fe 2p XAS in the FM phase. In the PI phase, we predict a remarkable incident photon polarization dependence of the Fe 2p XAS. We examine the effect of a uniaxial crystal field on the Fe 2p XAS because RbMn[Fe(CN) 6] in the LT phase takes the tetragonal structure which is one of factors for the temperature-induced valence transition. We also calculate the Mn 2p XAS of RbMn[Fe(CN) 6] in the HT phase using a Mn(CN) 6 cluster model. The average Mn 3d electron count is somewhat larger than the formal Mn valence (Mn 2+) because of ligand-to-metal charge transfer.

Original languageEnglish
Pages (from-to)167-174
Number of pages8
JournalJournal of Electron Spectroscopy and Related Phenomena
Volume185
Issue number5-7
DOIs
Publication statusPublished - Aug 2012

Fingerprint

X ray absorption
Absorption spectra
absorption spectra
x rays
Temperature
valence
Electron transitions
Magnetic moments
configuration interaction
crystal field theory
Charge transfer
Photons
magnetic moments
Metals
fine structure
Ligands
charge transfer
Polarization
Crystals
ligands

Keywords

  • Fe 2p X-ray absorption
  • FM phase
  • PI phase
  • Polarization dependence
  • RbMn[Fe(CN) ]
  • Uniaxial crystal field

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Radiation

Cite this

Theory of Fe and Mn 2p X-ray absorption for RbMn[Fe(CN) 6]. / Nanba, Yusuke; Okada, Kozo.

In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 185, No. 5-7, 08.2012, p. 167-174.

Research output: Contribution to journalArticle

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AB - We calculate the Fe 2p X-ray absorption spectrum (XAS) of RbMn[Fe(CN) 6] in the ferromagnetic (FM) and photo-induced (PI) phases based on the calculation for the low-temperature (LT) and high-temperature (HT) phases. We use a configuration-interaction full-multiplet theory for a Fe(CN) 6 cluster model and take account of the influence of adjacent Mn spins on the Fe(CN) 6 cluster as an exchange field acting on the N 2p level. We predict that the Fe component of the magnetic moment can be decided by the Fe 2p XAS in the FM phase. In the PI phase, we predict a remarkable incident photon polarization dependence of the Fe 2p XAS. We examine the effect of a uniaxial crystal field on the Fe 2p XAS because RbMn[Fe(CN) 6] in the LT phase takes the tetragonal structure which is one of factors for the temperature-induced valence transition. We also calculate the Mn 2p XAS of RbMn[Fe(CN) 6] in the HT phase using a Mn(CN) 6 cluster model. The average Mn 3d electron count is somewhat larger than the formal Mn valence (Mn 2+) because of ligand-to-metal charge transfer.

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