Spin wave Hamiltonian and anomalous scattering in FNiPS3

A. Scheie; Pyeongjae Park; J. W. Villanova; G. E. Granroth; C. L. Sarkis; Hao Zhang; M. B. Stone; Je Geun Park; S. Okamoto; T. Berlijn; D. A. Tennant

doi:10.1103/PhysRevB.108.104402

Spin wave Hamiltonian and anomalous scattering in FNiPS₃

A. Scheie, Pyeongjae Park, J. W. Villanova, G. E. Granroth, C. L. Sarkis, Hao Zhang, M. B. Stone, Je Geun Park, S. Okamoto, T. Berlijn, D. A. Tennant

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Abstract

We report a comprehensive spin wave analysis of the semiconducting honeycomb van der Waal antiferromagnet Formula Presented. Using single-crystal inelastic neutron scattering, we map out the full Brillouin zone and fit the observed modes to a spin wave model with rigorously defined uncertainty. We find that the third-nearest-neighbor exchange Formula Presented dominates the Hamiltonian, a feature which we fully account for by ab initio density functional theory calculations. We also quantify the degree to which the threefold rotation symmetry is broken and account for the Formula Presented excitations observed in other measurements, yielding a spin exchange model which is consistent across multiple experimental probes. We also identify a strongly reduced static ordered moment and reduced low-energy intensity relative to the linear spin wave calculations, signaling unexplained features in the magnetism which requires going beyond the linear spin wave approximation.

Original language	English
Article number	104402
Journal	Physical Review B
Volume	108
Issue number	10
DOIs	https://doi.org/10.1103/PhysRevB.108.104402
State	Published - Sep 1 2023

Funding

This research used resources at the Spallation Neutron Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated by the Oak Ridge National Laboratory (ORNL). The work by A.S., J.W.V., C.L.S., and D.A.T. is supported by the Quantum Science Center (QSC), a National Quantum Information Science Research Center of DOE. S.O. is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Part of this research (T.B.) was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. Work on the resolution calculations was funded by the Laboratory Directors' Research and Development Fund of ORNL. The resolution calculations also used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. The work at SNU was supported by the Leading Researcher Program of Korea's National Research Foundation (Grant No. 2020R1A3B2079375). H.Z. gratefully acknowledges the support of the U.S. Department of Energy through the LANL/LDRD Program and the Center for Non-Linear Studies. The authors acknowledge helpful discussions with Christian Batista.

Funders	Funder number
CADES	DE-AC05-00OR22725
Data Environment for Science
Quantum Science Center
U.S. Department of Energy
Office of Science
Basic Energy Sciences
Oak Ridge National Laboratory
Laboratory Directed Research and Development
Los Alamos National Laboratory
Division of Materials Sciences and Engineering
National Research Foundation of Korea	2020R1A3B2079375

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10.1103/PhysRevB.108.104402

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title = "Spin wave Hamiltonian and anomalous scattering in FNiPS3",

abstract = "We report a comprehensive spin wave analysis of the semiconducting honeycomb van der Waal antiferromagnet Formula Presented. Using single-crystal inelastic neutron scattering, we map out the full Brillouin zone and fit the observed modes to a spin wave model with rigorously defined uncertainty. We find that the third-nearest-neighbor exchange Formula Presented dominates the Hamiltonian, a feature which we fully account for by ab initio density functional theory calculations. We also quantify the degree to which the threefold rotation symmetry is broken and account for the Formula Presented excitations observed in other measurements, yielding a spin exchange model which is consistent across multiple experimental probes. We also identify a strongly reduced static ordered moment and reduced low-energy intensity relative to the linear spin wave calculations, signaling unexplained features in the magnetism which requires going beyond the linear spin wave approximation.",

author = "A. Scheie and Pyeongjae Park and Villanova, {J. W.} and Granroth, {G. E.} and Sarkis, {C. L.} and Hao Zhang and Stone, {M. B.} and Park, {Je Geun} and S. Okamoto and T. Berlijn and Tennant, {D. A.}",

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AU - Scheie, A.

AU - Park, Pyeongjae

AU - Villanova, J. W.

AU - Granroth, G. E.

AU - Sarkis, C. L.

AU - Zhang, Hao

AU - Stone, M. B.

AU - Park, Je Geun

AU - Okamoto, S.

AU - Berlijn, T.

AU - Tennant, D. A.

PY - 2023/9/1

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N2 - We report a comprehensive spin wave analysis of the semiconducting honeycomb van der Waal antiferromagnet Formula Presented. Using single-crystal inelastic neutron scattering, we map out the full Brillouin zone and fit the observed modes to a spin wave model with rigorously defined uncertainty. We find that the third-nearest-neighbor exchange Formula Presented dominates the Hamiltonian, a feature which we fully account for by ab initio density functional theory calculations. We also quantify the degree to which the threefold rotation symmetry is broken and account for the Formula Presented excitations observed in other measurements, yielding a spin exchange model which is consistent across multiple experimental probes. We also identify a strongly reduced static ordered moment and reduced low-energy intensity relative to the linear spin wave calculations, signaling unexplained features in the magnetism which requires going beyond the linear spin wave approximation.

AB - We report a comprehensive spin wave analysis of the semiconducting honeycomb van der Waal antiferromagnet Formula Presented. Using single-crystal inelastic neutron scattering, we map out the full Brillouin zone and fit the observed modes to a spin wave model with rigorously defined uncertainty. We find that the third-nearest-neighbor exchange Formula Presented dominates the Hamiltonian, a feature which we fully account for by ab initio density functional theory calculations. We also quantify the degree to which the threefold rotation symmetry is broken and account for the Formula Presented excitations observed in other measurements, yielding a spin exchange model which is consistent across multiple experimental probes. We also identify a strongly reduced static ordered moment and reduced low-energy intensity relative to the linear spin wave calculations, signaling unexplained features in the magnetism which requires going beyond the linear spin wave approximation.

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Spin wave Hamiltonian and anomalous scattering in FNiPS₃

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