Enhanced stability and ordering of 2D MnBi2Se2Te2
- Saritas, Kayahan | Oak Ridge National Laboratory
- Reboredo, Fernando A. | Oak Ridge National Laboratory
Overview
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 Resources
DOE Contract Number
DE-AC05-00OR22725Originating Research Organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring Organization
Office of Science (SC)Related Resources
- IsReferencedBy (DOI): https://doi.org/10.1021/acs.jpcc.5c04299
Details
DOI
10.13139/OLCF/2530626Release Date
February 2, 2026Dataset
Dataset Type
ND Numeric DataAcknowledgements
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.
Category
- 36 MATERIALS SCIENCE
Keywords
- Density Functional Theory,
- Quantum Monte Carlo,
- QMCPACK