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Jahn-Teller Effects in the Far-Infrared, EPR, and Mössbauer Spectra of MgO: Fe2+

Frank S. Ham and W. M. Schwarz*

Mary C. M. O'Brien†

  • General Electric Research and Development Center, Schenectady, New York 12301

  • Department of Theoretical Physics, Oxford University, Oxford, England

  • *Permanent address: Physics Department, Union College, Schenectady, New York.
  • †Consultant at the GE Research and Development Center during the summer of 1968.
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Phys. Rev. 185, 548 – Published 10 September, 1969

DOI: https://doi.org/10.1103/PhysRev.185.548

Abstract

Measurements by Wong of the far-infrared absorption spectrum of the Fe2+ ion at undistorted cubic sites in MgO have revealed that the first excited spin-orbit level (evidently comprising both the Γ3g and Γ4g states) lies 105 cm−1 above the Γ5g ground state, in contrast to the value ∼200 cm−1 predicted by crystal-field theory. A calculation has been made to determine if this reduced spin-orbit splitting can reasonably be attributed to a dynamic Jahn-Teller effect without leading to inconsistencies with other EPR and Mössbauer data for MgO: Fe2+. It is concluded that this reduction is indeed predominantly the result of the Jahn-Teller coupling, that this reduction is consistent with the strength of Jahn-Teller coupling indicated by strain data for the Γ5g level, and that significant Jahn-Teller corrections occur also in other parameters which characterize the EPR and Mössbauer spectra, such as the g factor, hyperfine field, and nuclear quadrupole coupling coefficients of the Γ5g level. These Jahn-Teller corrections are calculated using the strength of the Jahn-Teller coupling to both Eg and T2g vibrational modes as parameters, which are adjusted to give the observed spin-orbit reduction, and the resulting values are compared with estimates of corrections resulting from covalency. The calculations are carried out by treating the Jahn-Teller interaction by perturbation methods, and the calculation is formulated both for coupling with discrete vibrational modes and also for coupling with the continuum of lattice phonons.

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Outline

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Phys. Rev. 185, 548– Published 10 September, 1969
  • Received 3 April 1969

© 1969 American Physical Society

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