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Title: Mixed configuration ground state in iron(II) phthalocyanine

Abstract

We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-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 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g 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 (5A1g 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.

Authors:
; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1391649
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 21; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Fernández-Rodríguez, Javier, Toby, Brian, and van Veenendaal, Michel. Mixed configuration ground state in iron(II) phthalocyanine. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.214427.
Fernández-Rodríguez, Javier, Toby, Brian, & van Veenendaal, Michel. Mixed configuration ground state in iron(II) phthalocyanine. United States. https://doi.org/10.1103/PhysRevB.91.214427
Fernández-Rodríguez, Javier, Toby, Brian, and van Veenendaal, Michel. Mon . "Mixed configuration ground state in iron(II) phthalocyanine". United States. https://doi.org/10.1103/PhysRevB.91.214427.
@article{osti_1391649,
title = {Mixed configuration ground state in iron(II) phthalocyanine},
author = {Fernández-Rodríguez, Javier and Toby, Brian and van Veenendaal, Michel},
abstractNote = {We calculate the angular dependence of the x-ray linear and circular dichroism at the L2,3 edges of α-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 3E (a2 e3b1 ) and 3B (a1 e4b1 ) g 1g g 2g 2g 1g g 2g with the two configurations coupled by the spin-orbit interaction. The 3Eg(b) and 3B2g 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 (5A1g 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.},
doi = {10.1103/PhysRevB.91.214427},
url = {https://www.osti.gov/biblio/1391649}, journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 21,
volume = 91,
place = {United States},
year = {2015},
month = {6}
}

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