Thermodynamic Modeling of Intrinsic Defects in MnBi₂Te₄
收藏DataCite Commons2026-03-24 更新2026-04-25 收录
下载链接：
https://www.osti.gov/servlets/purl/2574033
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资源简介：
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.
提供机构：
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
创建时间：
2026-03-24
