Crystal-field Hamiltonian and anisotropy in 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>KErSe</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>
 and 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>CsErSe</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>

The delafossite family of compounds with a triangular lattice of rare earth ions has been recently proposed as a candidate host for quantum spin liquid (QSL) states. To realize QSLs, the crystal electric field (CEF) ground state of the rare earth ions should be composed of a doublet that allows sizable quantum tunneling, but until now the knowledge on CEF states in the delafossite compounds is still limited. Here we employ inelastic neutron scattering (INS) to study the CEF transitions in a powder sample of the delafossite NaErS 2 , where the large total angular momentum J = 15/2 of the Er 3+ ions and the resulting plethora of CEF transitions enable an accurate fit of the CEF parameters. Our study reveals nearly isotropic spins with large J z = ±1/2 components for the Er 3+ CEF ground states, which might facilitate the development of a QSL state. The scaling of the obtained CEF Hamiltonian to different rare earth ions suggests that sizable J z = ±1/2 components are generally present in the CEF ground states, supporting the ternary sulfide delafossites as potential QSL hosts.

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“…Note added. The recent publication [55] on KErS 2 and CsErS 2 reveals similar CEF parameter and ground state wave functions as in our works.…”

Section: Discussionsupporting

confidence: 88%

Crystal electric field excitations in the quantum spin liquid candidate NaErS2

et al. 2020

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“…The user must provide a global 2 function and PyCrystalField will minimize 2 by varying any user-specified variables. The user may fit any set of variables to the data: B m n , point charge location [demonstrated by Scheie et al (2020); a similar method is discussed by Dun et al (2020)], effective charge of the point charges, width of neutron scattering peaks etc. Any constraints may be imposed.…”

Section: Fittingmentioning

confidence: 99%

“…Fits to neutron data. PyCrystalField was used to fit experimental neutron scattering data from Scheie et al (2018Scheie et al ( , 2020. It was used to fit the crystal field levels of a series of rare earth 'tripod' kagome materials Nd 3 Sb 3 Mg 2 O 14 (shown in Fig.…”

Section: Examplesmentioning

confidence: 99%

“…PyCrystalField was also used to fit the CEF Hamiltonian of Er triangular lattice delafossites KErSe 2 and CsErSe 2 (Scheie et al, 2020). An example fit is shown in Fig.…”

Section: Examplesmentioning

confidence: 99%

“…(In the latter case, a comparison with a point charge model is still helpful to ensure that the CEF parameters are physically sensible.) Third, CEF fits can be underdetermined by neutron scattering data alone (Scheie et al, 2020): a fitted Hamiltonian should also be compared against independent measures of the anisotropy, such as bulk magnetization or electron spin resonance. Fourth, the weakcoupling scheme and the intermediate-coupling scheme have different normalization factors (see Appendix B), requiring a recalculation or refitting of the CEF parameters when translating between them.…”

Section: Uses and Limitationsmentioning

confidence: 99%

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PyCrystalField: software for calculation, analysis and fitting of crystal electric field Hamiltonians

Scheie

2021

J Appl Crystallogr

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PyCrystalField is a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian ab initio from a point charge model for any transition or rare earth ion in either the J basis or the LS basis, perform symmetry analysis to identify nonzero CEF parameters, calculate the energy spectrum and observables such as neutron spectrum and magnetization, and fit CEF Hamiltonians to any experimental data. The theory, implementation and examples of its use are discussed.

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Magnetic field effects on the quantum spin liquid behaviors of NaYbS2

Zhang

et al. 2022

Quantum Front

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Spin-orbit coupling is an important ingredient to regulate the many-body physics, especially for many spin liquid candidate materials such as rare-earth magnets and Kitaev materials. The rare-earth chalcogenides "Equation missing" (Ch = O, S, Se) is a congenital frustrating system to exhibit the intrinsic landmark of spin liquid by eliminating both the site disorders between "Equation missing" and "Equation missing" ions with the big ionic size difference and the Dzyaloshinskii-Moriya interaction with the perfect triangular lattice of the "Equation missing" ions. The temperature versus magnetic-field phase diagram is established by the magnetization, specific heat, and neutron-scattering measurements. Notably, the neutron diffraction spectra and the magnetization curve might provide microscopic evidence for a series of spin configuration for in-plane fields, which include the disordered spin liquid state, 120° antiferromagnet, and one-half magnetization state. Furthermore, the ground state is suggested to be a gapless spin liquid from inelastic neutron scattering, and the magnetic field adjusts the spin orbit coupling. Therefore, the strong spin-orbit coupling in the frustrated quantum magnet substantially enriches low-energy spin physics. This rare-earth family could offer a good platform for exploring the quantum spin liquid ground state and quantum magnetic transitions.

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Crystal-field Hamiltonian and anisotropy in KErSe2 and CsErSe2

Cited by 30 publications

References 51 publications

Crystal electric field excitations in the quantum spin liquid candidate NaErS2

Crystal electric field excitations in the quantum spin liquid candidate NaErS2

PyCrystalField: software for calculation, analysis and fitting of crystal electric field Hamiltonians

Magnetic field effects on the quantum spin liquid behaviors of NaYbS2

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