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 language | English |
|---|---|
| Pages (from-to) | 167-174 |
| Number of pages | 8 |
| Journal | Journal of Electron Spectroscopy and Related Phenomena |
| Volume | 185 |
| Issue number | 5-7 |
| DOIs | |
| Publication status | Published - Aug 1 2012 |
Keywords
- FM phase
- Fe 2p X-ray absorption
- PI phase
- Polarization dependence
- RbMn[Fe(CN) ]
- Uniaxial crystal field
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Radiation
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Spectroscopy
- Physical and Theoretical Chemistry