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DFT inputs for "Cubic coordination unlocks bond-dependent anisotropy and next-nearest-neighbor frustration in a Yb3+ quantum magnet"

    Do Hoon Kiem | Oak Ridge National Laboratory
    Tom Berlijn | Oak Ridge National Laboratory
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Description

Input and output files for the DFT calculation. This dataset contains DFT input and output files supporting the hopping parameters in "Cubic coordination unlocks bond-dependent anisotropy and next-nearest-neighbor frustration in a Yb3+ quantum magnet". (i) For DFT calculations, the dataset includes the crystal structure file (POSCAR), input options (INCAR), pseudopotential information (POTCAR_info), and output files (OUTCAR). (ii) For Wannier90 calculations, the input (wannier90.win) and output (wannier90.wout) files are included.

Funding Information

DOE Contract Number

AC05-00OR22725

Originating Research Organization

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

Sponsoring Organization

Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Details

DOI

https://doi.org/10.13139/ORNLNCCS/3895887

Release Date

October 1, 2026

Subject

MATERIALS SCIENCE

Keywords

Density Functional Theory

Dataset

Dataset Type

SM Specialized Mix

Software

VASP, Wannier90

Cite This Dataset:

Kiem, D., Berlijn, T. (2026). DFT inputs for "Cubic coordination unlocks bond-dependent anisotropy and next-nearest-neighbor frustration in a Yb3+ quantum magnet". Oak Ridge National Laboratory. https://doi.org/10.13139/ORNLNCCS/3895887.

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.