Explaining the extra crystal field mode in ACeX2

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.

5 pages, 7 figures

References in corpus (16)

• High-throughput electronic band structure calculations: challenges and tools
• AFLOW: An automatic framework for high-throughput materials discovery
• Experimental signatures of a three-dimensional quantum spin liquid in effective spin-1/2 Ce2Zr2O7 pyrochlore
• Quantum Spin Ice Dynamics in the Dipole-Octupole Pyrochlore Magnet Ce${}_2$Zr${}_2$O${}_7$
• PyCrystalField: Software for Calculation, Analysis, and Fitting of Crystal Electric Field Hamiltonians
• Witnessing quantum criticality and entanglement in the triangular antiferromagnet KYbSe${}_2$
• Crystal field states in a Quantum Spin Ice]{Crystal field states of Pr${}^{3+}$ in the candidate quantum spin ice Pr${}_2$Sn${}_2$O${}_7$
• Crystalline Electric-Field Excitations in Quantum Spin Liquids Candidate $NaYbS{e}_2$
• Magnetoelastic hybrid excitations in CeAuAl${}_3$
• Long-range magnetic order in the $\tilde{S}=1/2$ triangular lattice antiferromagnet KCeS${}_2$
• Magnetic properties and signatures of moment ordering in triangular lattice antiferromagnet KCeO${}_2$
• Antiferromagnetism and crystalline-electric field excitations in tetragonal NaCeO2
• Electronic and structural properties of RbCeX${}_2$ (X${}_2$: O${}_2$, S${}_2$, SeS, Se${}_2$, TeSe, Te${}_2$)
• Crystal Electic Field and Possible Coupling with Phonon in Kondo lattice CeCuGa3
• Crystal-field effects competing with spin-orbit interactions in NaCeO${}_2$
• Heat conduction in magnetic insulators via hybridization of acoustic phonons and spin-flip excitations

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