Constraints on magnetism and correlations in RuO2 from lattice dynamics and Mössbauer spectroscopy

George Yumnam; Parul R. Raghuvanshi; John D. Budai; Lars Bocklage; Douglas Abernathy; Yongqiang Cheng; Ayman H. Said; Igor I. Mazin; Haidong Zhou; Benjamin A. Frandsen; David S. Parker; Lucas R. Lindsay; Valentino R. Cooper; Michael E. Manley; Raphaël P. Hermann

doi:10.1016/j.xcrp.2025.102852

Constraints on magnetism and correlations in RuO₂ from lattice dynamics and Mössbauer spectroscopy

George Yumnam, Parul R. Raghuvanshi, John D. Budai, Lars Bocklage, Douglas Abernathy, Yongqiang Cheng, Ayman H. Said, Igor I. Mazin, Haidong Zhou, Benjamin A. Frandsen, David S. Parker, Lucas R. Lindsay, Valentino R. Cooper, Michael E. Manley, Raphaël P. Hermann

Research output: Contribution to journal › Article › peer-review

Abstract

We provide experimental evidence for the absence of a magnetic moment in bulk RuO₂, a candidate altermagnetic material, by using a combination of Mössbauer spectroscopy, nuclear forward scattering, inelastic X-ray and neutron scattering, and density functional theory calculations. Using complementary Mössbauer and nuclear forward scattering, we determine the Ru magnetic hyperfine splitting to be negligible. Inelastic X-ray and neutron scattering-derived lattice dynamics of RuO₂ are compared to density functional theory calculations of varying flavors. Comparisons among theory with experiments indicate that electronic correlations, rather than magnetic order, are key in describing the lattice dynamics.

Original language	English
Article number	102852
Journal	Cell Reports Physical Science
Volume	6
Issue number	10
DOIs	https://doi.org/10.1016/j.xcrp.2025.102852
State	Published - Oct 15 2025

Funding

We thank L. Stievano and D. Bessas for provision of datafiles of initial Mössbauer spectroscopy and NFS of RuO 2 , respectively, and J. Hong for discussion on the phonon band structure in RuO 2 DFT calculations. D. Mandrus, R. Valenti, I. Sergueev, J. Yan, D. Bansal, and P. Kent are acknowledged for helpful discussions. Research was supported by the US Department of Energy , Office of Science , Basic Energy Sciences , Materials Sciences and Engineering Division (BES-MSED). L.B. acknowledges funding from the cluster of excellence “CUI: Advanced Imaging of Matter” of the Deutsche Forschungsgemeinschaft (DFG)— EXC 2056 —project ID 390715994 and support from DESY (Hamburg, Germany), a member of the Helmholtz Association HGF . I.I.M. was supported by Army Research Office under Cooperative Agreement number W911NF-22-2-0173. H.Z. (crystal growth) acknowledges the support from the US Department of Energy , BES-MSED with grant no. DE-SC0020254 . B.A.F. (μSR and neutron analysis) was supported by the US Department of Energy , Office of Science , Basic Energy Science through award no. DE-SC0021134. Calculations 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 US Department of Energy under contract no. DE-AC05-00OR22725 and the National Energy Research Scientific Computing Center (NERSC), a Department of Energy Office of Science User Facility using NERSC award BES-ERCAP-m1057 . A portion of this research used resources at the Advanced Photon Source , a DOE Office of Science User Facility operated by Argonne National Laboratory. A portion of this research used resources at the Spallation Neutron Source , a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. The beam time was allocated to ARCS on proposal number IPTS-17267.1.

Keywords

Mössbauer spectroscopy
altermagnetism
density functional theory
inelastic X-ray scattering
inelastic neutron scattering
nuclear forward scattering

Access to Document

10.1016/j.xcrp.2025.102852

Cite this

Yumnam, G., Raghuvanshi, P. R., Budai, J. D., Bocklage, L., Abernathy, D., Cheng, Y., Said, A. H., Mazin, I. I., Zhou, H., Frandsen, B. A., Parker, D. S., Lindsay, L. R., Cooper, V. R., Manley, M. E., & Hermann, R. P. (2025). Constraints on magnetism and correlations in RuO₂ from lattice dynamics and Mössbauer spectroscopy. Cell Reports Physical Science, 6(10), Article 102852. https://doi.org/10.1016/j.xcrp.2025.102852

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title = "Constraints on magnetism and correlations in RuO2 from lattice dynamics and M{\"o}ssbauer spectroscopy",

abstract = "We provide experimental evidence for the absence of a magnetic moment in bulk RuO2, a candidate altermagnetic material, by using a combination of M{\"o}ssbauer spectroscopy, nuclear forward scattering, inelastic X-ray and neutron scattering, and density functional theory calculations. Using complementary M{\"o}ssbauer and nuclear forward scattering, we determine the Ru magnetic hyperfine splitting to be negligible. Inelastic X-ray and neutron scattering-derived lattice dynamics of RuO2 are compared to density functional theory calculations of varying flavors. Comparisons among theory with experiments indicate that electronic correlations, rather than magnetic order, are key in describing the lattice dynamics.",

keywords = "M{\"o}ssbauer spectroscopy, altermagnetism, density functional theory, inelastic X-ray scattering, inelastic neutron scattering, nuclear forward scattering",

author = "George Yumnam and Raghuvanshi, \{Parul R.\} and Budai, \{John D.\} and Lars Bocklage and Douglas Abernathy and Yongqiang Cheng and Said, \{Ayman H.\} and Mazin, \{Igor I.\} and Haidong Zhou and Frandsen, \{Benjamin A.\} and Parker, \{David S.\} and Lindsay, \{Lucas R.\} and Cooper, \{Valentino R.\} and Manley, \{Michael E.\} and Hermann, \{Rapha{\"e}l P.\}",

note = "Publisher Copyright: {\textcopyright} 2025 Oak Ridge National Laboratory.",

year = "2025",

month = oct,

day = "15",

doi = "10.1016/j.xcrp.2025.102852",

language = "English",

volume = "6",

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Yumnam, G, Raghuvanshi, PR, Budai, JD, Bocklage, L, Abernathy, D , Cheng, Y, Said, AH, Mazin, II, Zhou, H, Frandsen, BA, Parker, DS , Lindsay, LR , Cooper, VR , Manley, ME & Hermann, RP 2025, 'Constraints on magnetism and correlations in RuO₂ from lattice dynamics and Mössbauer spectroscopy', Cell Reports Physical Science, vol. 6, no. 10, 102852. https://doi.org/10.1016/j.xcrp.2025.102852

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T1 - Constraints on magnetism and correlations in RuO2 from lattice dynamics and Mössbauer spectroscopy

AU - Yumnam, George

AU - Raghuvanshi, Parul R.

AU - Budai, John D.

AU - Bocklage, Lars

AU - Abernathy, Douglas

AU - Cheng, Yongqiang

AU - Said, Ayman H.

AU - Mazin, Igor I.

AU - Zhou, Haidong

AU - Frandsen, Benjamin A.

AU - Parker, David S.

AU - Lindsay, Lucas R.

AU - Cooper, Valentino R.

AU - Manley, Michael E.

AU - Hermann, Raphaël P.

PY - 2025/10/15

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N2 - We provide experimental evidence for the absence of a magnetic moment in bulk RuO2, a candidate altermagnetic material, by using a combination of Mössbauer spectroscopy, nuclear forward scattering, inelastic X-ray and neutron scattering, and density functional theory calculations. Using complementary Mössbauer and nuclear forward scattering, we determine the Ru magnetic hyperfine splitting to be negligible. Inelastic X-ray and neutron scattering-derived lattice dynamics of RuO2 are compared to density functional theory calculations of varying flavors. Comparisons among theory with experiments indicate that electronic correlations, rather than magnetic order, are key in describing the lattice dynamics.

AB - We provide experimental evidence for the absence of a magnetic moment in bulk RuO2, a candidate altermagnetic material, by using a combination of Mössbauer spectroscopy, nuclear forward scattering, inelastic X-ray and neutron scattering, and density functional theory calculations. Using complementary Mössbauer and nuclear forward scattering, we determine the Ru magnetic hyperfine splitting to be negligible. Inelastic X-ray and neutron scattering-derived lattice dynamics of RuO2 are compared to density functional theory calculations of varying flavors. Comparisons among theory with experiments indicate that electronic correlations, rather than magnetic order, are key in describing the lattice dynamics.

KW - Mössbauer spectroscopy

KW - altermagnetism

KW - density functional theory

KW - inelastic X-ray scattering

KW - inelastic neutron scattering

KW - nuclear forward scattering

UR - https://www.scopus.com/pages/publications/105018221792

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DO - 10.1016/j.xcrp.2025.102852

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