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Effective point-charge analysis of crystal electric fields -- application to rare-earth pyrochlores and tripod kagome magnets R3Mg2Sb3O14
Zhiling Dun, Xiaojian Bai, Matthew B. Stone, Haidong Zhou, Martin Mourigal
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An indispensable step to understand collective magnetic phenomena in rare-earth compounds is the determination of spatially-anisotropic single-ion properties resulting from spin-orbit coupling and crystal field (CF). The CF Hamiltonian has a discrete energy spectrum -- accessible to spectroscopic probes such as neutron scattering -- controlled by a number of independent parameters reflecting the point-symmetry of the magnetic sites. Determining these parameters in low-symmetry systems is often challenging. Here, we describe a general method to analyze CF excitation spectra using adjustable effective point-charges. We benchmark our method to existing neutron-scattering measurements on pyrochlore rare-earth oxides and obtain a universal point-charge model that describes a large family of related materials. We adapt this model to the newly discovered tripod Kagome magnets (R₃Mg₂Sb₃O₁₄, R = Tb, Ho, Er, Yb) for which we report broadband inelastic neutron-scattering spectra. Analysis of these data using adjustable point-charges yields the CF wave-functions for each compound. From this, we calculate thermomagnetic properties that accurately reflect our measurements on powder samples, and predict the effective gyromagnetic tensor for pseudo-spin degrees of freedom -- a crucial step to understand the exotic collective properties of these kagome magnets at low temperature. We present further applications of our method to other tripod kagome materials and triangular rare-earth compounds RMgGaO₄ (R =Yb, Tm). Overall, this study establishes a widely applicable methodology to predict CF and single-ion properties of rare-earth compounds based on interpretable and adjustable models of effective point-charges.
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