Diffusion Quantum Monte Carlo Benchmarking of Magnetic Moments in MnBi2Te4

Ahn, Jeonghwan; Bennett, M. Chandler; Pham, Anh D.; Wang, Guangming; Ganesh, Panchapakesan; Krogel, Jaron T.

doi:10.1021/acs.jpcc.5c00051

Diffusion Quantum Monte Carlo Benchmarking of Magnetic Moments in MnBi₂Te₄

Journal Article · Thu Mar 27 00:00:00 EDT 2025 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.5c00051· OSTI ID:2584444

^[1]; Bennett, M. Chandler ^[1]; ^[1]; Wang, Guangming ^[2]; ^[1]; ^[1]

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
North Carolina State University, Raleigh, NC (United States)

The intrinsically antiferromagnetic topological insulator, MnBi₂Te₄ (MBT), has garnered significant attention recently due to its potential to host numerous exotic topological quantum states. Unfortunately, their consistent realization has been hindered by intrinsic antisite defects among the Mn and Bi sublattices. In this work, we establish Mn magnetization of pristine MBT through high level diffusion Monte Carlo calculations, which can serve as a precise starting point for various models to estimate antisite defect concentrations in actual MBT samples. The benchmark quality of DMC calculations is further identified from out model estimating antisite defect concentrations, which combines the benchmarked Mn magnetization with data from magnetic susceptibility and intermediate field magnetization measurements. This reproduces well Bi_Mn and Mn_Bi concentrations measured in the experiments. Here, we anticipate these theoretically based magnetic purity measures may be used as minimization targets in cycles of refinement to synthesize MBT with low antisite defect concentrations and more reproducible topological properties.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11357

OSTI ID:: 2584444

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 14 Vol. 129; ISSN 1932-7455; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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