Thermodynamic Modeling of Intrinsic Defects in MnBi₂Te₄
- Ghaffar, Abdul | Oak Ridge National Laboratory
- Saritas, Kayahan | Oak Ridge National Laboratory
- Reboredo, Fernando | Oak Ridge National Laboratory
Overview
Description
This repository contains the computational data supporting the manuscript titled “The critical role of intrinsic defects and many-body interactions on the stability of MnBi₂Te₄.”
It includes:
1. DFT data generated using VASP, used for training and benchmarking electronic structure models.
2. Quantum Monte Carlo (QMC) data produced with QMCPACK, used to apply many-body corrections and validate the electronic and magnetic properties of MnBi₂Te₄.
3. Relevant scripts used to run, analyze, and process the calculations, enabling reproducibility and transparency of the workflows.
Funding Resources
DOE Contract Number
AC05-00OR22725Originating 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)Related Resources
- IsSupplementTo (DOI): https://doi.org/10.1038/s41524-026-02019-8
Details
DOI
10.13139/OLCF/2574033Release Date
March 24, 2026Dataset
Dataset Type
ND Numeric DataSoftware
Python, ASE, Pymatgen, ICET, VASP, QMCPACKAcknowledgements
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
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY,
- 36 MATERIALS SCIENCE
Keywords
- Thermodynamics,
- DFT,
- Quantum Monte Carlo