Mixed configuration ground state in iron(II) phthalocyanine

We calculate the angular dependence of the x-ray linear and circular dichroism at the L sub(2,3) edges of alpha -Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state o...

Full description

Saved in:
Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2015-06, Vol.91 (21), Article 214427
Main Authors: Fernández-Rodríguez, Javier, Toby, Brian, van Veenendaal, Michel
Format: Article
Language:English
Subjects:
Anisotropy
Condensed matter
Deposition
Dichroism
Ground state
Magnetic anisotropy
Orbitals
Texts
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We calculate the angular dependence of the x-ray linear and circular dichroism at the L sub(2,3) edges of alpha -Fe(II) Phthalocyanine (FePc) thin films using a ligand-field model with full configuration interaction. We find the best agreement with the experimental spectra for a mixed ground state of (ProQuest: Formulae and/or non-USASCII text omitted) and (ProQuest: Formulae and/or non-USASCII text omitted) with the two configurations coupled by the spin-orbit interaction. The super(3)E sub(g) (b) and super(3)B sub(g) states have easy-axis and easy-plane anisotropies, respectively. Our model accounts for an easy-plane magnetic anisotropy and the measured magnitudes of the in-plane orbital and spin moments. The proximity in energy of the two configurations allows a switching of the magnetic anisotropy from easy plane to easy axis with a small change in the crystal field, as recently observed for FePc adsorbed on an oxidized Cu surface. We also discuss the possibility of a quintet ground state ( super(5)A sub(1g) is 250 meV above the ground state) with planar anisotropy by manipulation of the Fe-C bond length by depositing the complex on a substrate that is subjected to a mechanical strain.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.91.214427