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Enhanced stability and ordering of 2D MnBi2Se2Te2

    Kayahan Saritas | Oak Ridge National Laboratory
    Fernando A. Reboredo | Oak Ridge National Laboratory
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Description

This dataset includes density functional theory and quantum Monte Carlo calculations on MnBi(Se(1-x)Te(x))4 system for its phase stability and defect formation energies. The data supports publication "Increased Defect Resistance and Ordering in MnBi2(Se(1–x)Te(x))4 via Accurate Diffusion Monte Carlo" (https://doi.org/10.1021/acs.jpcc.5c04299).

Funding Information

DOE Contract Number

DE-AC05-00OR22725

Originating Research Organization

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

Sponsoring Organization

Office of Science (SC)

Related Works

Details

DOI

https://doi.org/10.13139/OLCF/2530626

Release Date

February 2, 2026

Subject

36 MATERIALS SCIENCE

Keywords

Density Functional Theory, Quantum Monte Carlo, QMCPACK

Dataset

Dataset Type

ND Numeric Data

Cite This Dataset:

Saritas, K., Reboredo, F. (2026). Enhanced stability and ordering of 2D MnBi2Se2Te2. Oak Ridge National Laboratory. https://doi.org/10.13139/OLCF/2530626.

Acknowledgements

This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Advanced Scientific Computing Research programs in the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.