Enhancing MnBi2Te4 Stability by Doping

Saritas, Kayahan; Ghaffar, Abdul; Krogel, Jaron T.; Ichibha, Tomohiro; Hongo, Kenta; Maezono, Ryo; Reboredo, Fernando A.

doi:10.1021/acs.jpcc.4c00848

Enhancing MnBi₂Te₄ Stability by Doping

Journal Article · Wed Jun 05 00:00:00 EDT 2024 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.4c00848· OSTI ID:2438751

^[1]; ^[2]; ^[1]; Ichibha, Tomohiro ^[2]; ^[2]; Maezono, Ryo ^[2]; ^[1]

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Japan Advanced Institute of Science and Technology (JAIST), Ishikawa (Japan)

MnBi₂Te₄ (MBT) is an intrinsically magnetic topological material that possesses unique properties due to the quantum Hall effect. However, the low Mn–Bi mixed antisite formation energy is detrimental to these properties as it alters the long-range magnetic ordering in the Mn layer. Therefore, it is crucial to destabilize the antisite defects in MBT while preserving the favorable electronic properties. Here, to this end, we utilized a screening approach to understand the role of dopants in the Mn and Bi sites. We find that Sc, Y, and La dopings prefer substitutions on the Bi site and significantly increase the Mn–Bi antisite defect formation energy. We find that the contribution from the empty s and d states of Sc, Y, and La around the Fermi level is insignificant. However, at the high concentration limit, the Bi–Te octahedra are significantly modified with doping, leading to important changes in the band structure.

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). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2438751

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 24 Vol. 128; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Observation of Unconventional Quantum Spin Textures in Topological Insulators Hsieh, D.; Xia, Y.; Wray, L. Science, Vol. 323, Issue 5916, p. 919-922 https://doi.org/10.1126/science.1167733	journal	February 2009
Experimental Realization of a Three-Dimensional Topological Insulator, Bi₂Te₃ Chen, Y. L.; Analytis, J. G.; Chu, J.-H. Science, Vol. 325, Issue 5937, p. 178-181 https://doi.org/10.1126/science.1173034	journal	June 2009
Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator Chang, C. -Z.; Zhang, J.; Feng, X. Science, Vol. 340, Issue 6129 https://doi.org/10.1126/science.1234414	journal	March 2013
Reducing the stochasticity of crystal nucleation to enable subnanosecond memory writing Rao, Feng; Ding, Keyuan; Zhou, Yuxing Science, Vol. 358, Issue 6369 https://doi.org/10.1126/science.aao3212	journal	November 2017
Quantum anomalous Hall effect in intrinsic magnetic topological insulator MnBi ₂ Te ₄ Deng, Yujun; Yu, Yijun; Shi, Meng Zhu Science, Vol. 367, Issue 6480 https://doi.org/10.1126/science.aax8156	journal	January 2020

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