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Title: Spin-Orbit Interaction and Jahn-Teller Transition in Bimetallic Oxalates

Abstract

The C3-symmetric crystal-field potential in the Fe(II)Fe(III) bimetallic oxalates splits the L = 2 Fe(II) multiplet into two doublets and one singlet. In compounds that exhibit magnetic compensation, one of the doublets lies lowest in energy and carries an average orbital angular momentum Lcf z that exceeds a threshold value of roughly 0.25. In a range of Lcf z , a Jahn-Teller (JT) distortion increases the energy splitting of the low-lying doublet and breaks the C3 symmetry of the bimetallic planes around the ferrimagnetic transition temperature. Due to the competition with the spin-orbit coupling, the JT distortion disappears at low temperatures in compounds that display magnetic compensation. A comparison with recent measurements provides strong evidence for this inverse, low-temperature JT transition. The size of the JT distortion is estimated using first-principles calculations, which suggest that the long-range ordering of smaller, non-C3-symmetric organic cations can eliminate magnetic compensation. Keywords: Jahn-Teller distortion; Spin-orbit interaction; Crystal fields; Bimetallic oxalates

Authors:
 [1];  [1];  [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
967103
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Polyhedron
Additional Journal Information:
Journal Volume: 28; Journal Issue: 9-10; Journal ID: ISSN 0277-5387
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CRYSTAL FIELD; L-S COUPLING; MULTIPLETS; ORBITAL ANGULAR MOMENTUM; OXALATES; IRON COMPOUNDS; BIMETALS; JAHN-TELLER EFFECT

Citation Formats

Fishman, Randy Scott, Okamoto, Satoshi, and Reboredo, Fernando A. Spin-Orbit Interaction and Jahn-Teller Transition in Bimetallic Oxalates. United States: N. p., 2009. Web. doi:10.1016/j.poly.2008.11.007.
Fishman, Randy Scott, Okamoto, Satoshi, & Reboredo, Fernando A. Spin-Orbit Interaction and Jahn-Teller Transition in Bimetallic Oxalates. United States. https://doi.org/10.1016/j.poly.2008.11.007
Fishman, Randy Scott, Okamoto, Satoshi, and Reboredo, Fernando A. Thu . "Spin-Orbit Interaction and Jahn-Teller Transition in Bimetallic Oxalates". United States. https://doi.org/10.1016/j.poly.2008.11.007.
@article{osti_967103,
title = {Spin-Orbit Interaction and Jahn-Teller Transition in Bimetallic Oxalates},
author = {Fishman, Randy Scott and Okamoto, Satoshi and Reboredo, Fernando A},
abstractNote = {The C3-symmetric crystal-field potential in the Fe(II)Fe(III) bimetallic oxalates splits the L = 2 Fe(II) multiplet into two doublets and one singlet. In compounds that exhibit magnetic compensation, one of the doublets lies lowest in energy and carries an average orbital angular momentum Lcf z that exceeds a threshold value of roughly 0.25. In a range of Lcf z , a Jahn-Teller (JT) distortion increases the energy splitting of the low-lying doublet and breaks the C3 symmetry of the bimetallic planes around the ferrimagnetic transition temperature. Due to the competition with the spin-orbit coupling, the JT distortion disappears at low temperatures in compounds that display magnetic compensation. A comparison with recent measurements provides strong evidence for this inverse, low-temperature JT transition. The size of the JT distortion is estimated using first-principles calculations, which suggest that the long-range ordering of smaller, non-C3-symmetric organic cations can eliminate magnetic compensation. Keywords: Jahn-Teller distortion; Spin-orbit interaction; Crystal fields; Bimetallic oxalates},
doi = {10.1016/j.poly.2008.11.007},
url = {https://www.osti.gov/biblio/967103}, journal = {Polyhedron},
issn = {0277-5387},
number = 9-10,
volume = 28,
place = {United States},
year = {2009},
month = {1}
}