Explaining the extra crystal-field mode in <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow><mi>A</mi><mi>Ce</mi><msub><mi>X</mi><mn>2</mn></msub></mrow></math> (<math xmlns="http://www.w3.org/1998/Math/MathML"><mi>A</mi></math> = K, Rb, Na; <math xmlns="http://www.w3.org/1998/Math/MathML"><mi>X</mi></math> = O, S, Se, Te)

Allen O. Scheie; Sabrina J. Li; Stephen D. Wilson; Daniel A. Rehn

doi:10.1103/4ps1-y3pk

Explaining the extra crystal-field mode in $A Ce X_{2}$ ( $A$ = K, Rb, Na; $X$ = O, S, Se, Te)

Allen O. Scheie ^1,*, Sabrina J. Li ^2,3, Stephen D. Wilson ⁴, and Daniel A. Rehn ²

¹MPA-Q, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
²Computational Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
³Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
⁴Materials Department and California Nanosystems Institute, University of California Santa Barbara, Santa Barbara, California 93106, USA

^*Contact author: scheie@lanl.gov

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Phys. Rev. B 112, 014415 – Published 10 July, 2025

DOI: https://doi.org/10.1103/4ps1-y3pk

Abstract

A growing list of Ce-based magnets have shown an extra and heretofore unexplained crystal electric field (CEF) mode at high energies. We describe a process whereby an optical phonon can produce a split CEF mode well above the phonon energy. We use density functional theory and point-charge model calculations to estimate the phonon distortions and coupling to model this effect in ${KCeO}_{2}$ , showing that it accounts for the extra CEF mode observed. This mechanism is generic and may explain the extra modes observed on a variety of ${Ce}^{3 +}$ compounds.

Physical Review B

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Explaining the extra crystal-field mode in $A Ce X_{2}$ ( $A$ = K, Rb, Na; $X$ = O, S, Se, Te)

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Explaining the extra crystal-field mode in ACeX2 (A = K, Rb, Na; X = O, S, Se, Te)

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Explaining the extra crystal-field mode in $A Ce X_{2}$ ( $A$ = K, Rb, Na; $X$ = O, S, Se, Te)