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Altermagnetic behavior in OsO2: Parallels with RuO2

    Parul R. Raghuvanshi | Oak Ridge National Laboratory
    Tom Berlijn | Oak Ridge National Laboratory
    David S Parker | Oak Ridge National Laboratory
    Shaofei Wang | Oak Ridge National Laboratory
    Michael Manley | Oak Ridge National Laboratory

Description

This dataset contains input and output files from DFT simulations used to reproduce the electronic and phonon band structures of bulk OsO₂ and RuO₂. The files include data from initial electronic structure and phonon calculations performed with Hubbard-U correction (i.e., Antiferromagnetic, AFM) and without Hubbard-U correction (i.e., Non-magnetic, NM). The electronic structure calculations are provided both with and without spin-orbit coupling (SOC). The computed electronic properties are compared with existing literature, while the calculated phonon density of states (PhDOS) is compared with experimental PhDOS.

Funding Information

DOE Contract Number

89304017CEM000001

Originating Research Organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization

Office of Science (SC)

Details

DOI

https://doi.org/10.13139/ORNLNCCS/2515571

Release Date

March 13, 2025

Subject

CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY, MATERIALS SCIENCE

Keywords

density functional theory, Altermagnetism, Phonon dispersion curves

Dataset

Dataset Type

ND Numeric Data

Software

VASP DFT Simulation Package; Phonopy (https://phonopy.github.io/phonopy/index.html); Python; VESTA; IFERMI (https://fermisurfaces.github.io/IFermi/); xmgrace; Excel; Text Editor

Cite This Dataset:

Raghuvanshi, P., Berlijn, T., Parker, D., Wang, S., Manley, M., Hermann, R., Lindsay, L., Cooper, V. (2025). Altermagnetic behavior in OsO2: Parallels with RuO2. Oak Ridge National Laboratory. https://doi.org/10.13139/ORNLNCCS/2515571.

Acknowledgements

This work was carried out [in part] at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.