Tuning magnetism and band topology through antisite defects in Sb-doped MnBi 4 Te 7

Hu, Chaowei; Lien, Shang-Wei; Feng, Erxi; Mackey, Scott; Tien, Hung-Ju; Mazin, Igor I.; Cao, Huibo; Chang, Tay-Rong; Ni, Ni

doi:10.1103/physrevb.104.054422

Title: Tuning magnetism and band topology through antisite defects in Sb-doped ${MnBi}_{4} {Te}_{7}$

Journal Article · 16 August 2021 · Physical Review B

DOI: https://doi.org/10.1103/physrevb.104.054422 · OSTI ID:1818654

Hu, Chaowei ^[1]; Lien, Shang-Wei ^[2]; Feng, Erxi ^[3];

^[1]; Tien, Hung-Ju ^[2]; Mazin, Igor I. ^[4];

^[3]; Chang, Tay-Rong ^[5];

^[1]

Univ. of California, Los Angeles, CA (United States). California NanoSystems Institute
National Cheng Kung Univ., Tainan City (Taiwan)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
George Mason Univ., Fairfax, VA (United States)
National Cheng Kung Univ., Tainan City (Taiwan); Center for Quantum Frontiers of Research and Technology (QFort), Tainan (Taiwan); National Taiwan Univ., Taipei (Taiwan)

The fine control of magnetism and electronic structure in a magnetic topological insulator is crucial in order to realize various novel magnetic topological states including axion insulators, magnetic Weyl semimetals, Chern insulators, etc. Through crystal growth, transport, thermodynamic, neutron diffraction measurements, we show that under Sb doping the newly discovered intrinsic antiferromagnetic (AFM) topological insulator MnBi₄Te₇ evolves from AFM to ferromagnetic (FM) and then ferrimagnetic. We attribute this to the formation of Mn(Bi,Sb) antisites upon doping, which results in additional Mn sublattices that modify the delicate interlayer magnetic interactions and cause the dominant Mn sublattice to go from AFM to FM. We further investigate the effect of antisites on the band topology using the first-principles calculations. Without considering antisites, the series evolves from AFM topological insulator (x=0) to FM axion insulators. In the exaggerated case of 16.7% of periodic antisites, the band topology is modified and a type-I magnetic Weyl semimetal phase can be realized at intermediate dopings. Therefore, this doping series provides a fruitful platform with continuously tunable magnetism and topology for investigating emergent phenomena, including quantum anomalous Hall effect, Fermi arc states, etc.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Univ. of California, Los Angeles, CA (United States); George Mason Univ., Fairfax, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Ministry of Science and Technology (MOST) in Taiwan

Grant/Contract Number:: AC05-00OR22725; SC0021117; SC0021089

OSTI ID:: 1818654

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 5 Vol. 104; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (57)

Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC-LSDA and EELS Study of UO2 and NiO Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. physica status solidi (a), Vol. 166, Issue 1 https://doi.org/10.1002/(SICI)1521-396X(199803)166:1%3C429::AID-PSSA429%3E3.0.CO;2-F	journal	March 1998
Tuning Fermi Levels in Intrinsic Antiferromagnetic Topological Insulators MnBi ₂ Te ₄ and MnBi ₄ Te ₇ by Defect Engineering and Chemical Doping Du, Mao‐Hua; Yan, Jiaqiang; Cooper, Valentino R. Advanced Functional Materials https://doi.org/10.1002/adfm.202006516	journal	October 2020
Toward 2D Magnets in the (MnBi ₂ Te ₄ )(Bi ₂ Te ₃ ) _n Bulk Crystal Wu, Jiazhen; Liu, Fucai; Liu, Can Advanced Materials, Vol. 32, Issue 23 https://doi.org/10.1002/adma.202001815	journal	April 2020
Recent advances in magnetic structure determination by neutron powder diffraction Rodríguez-Carvajal, Juan Physica B: Condensed Matter, Vol. 192, Issue 1-2 https://doi.org/10.1016/0921-4526(93)90108-I	journal	October 1993
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Novel ternary layered manganese bismuth tellurides of the MnTe-Bi2Te3 system: Synthesis and crystal structure Aliev, Ziya S.; Amiraslanov, Imamaddin R.; Nasonova, Daria I. Journal of Alloys and Compounds, Vol. 789 https://doi.org/10.1016/j.jallcom.2019.03.030	journal	June 2019
Persistent surface states with diminishing gap in MnBi2Te4/Bi2Te3 superlattice antiferromagnetic topological insulator Xu, Lixuan; Mao, Yuanhao; Wang, Hongyuan Science Bulletin, Vol. 65, Issue 24 https://doi.org/10.1016/j.scib.2020.07.032	journal	December 2020
Chemical Aspects of the Candidate Antiferromagnetic Topological Insulator MnBi ₂ Te ₄ Zeugner, Alexander; Nietschke, Frederik; Wolter, Anja U. B. Chemistry of Materials, Vol. 31, Issue 8 https://doi.org/10.1021/acs.chemmater.8b05017	journal	March 2019
A New Magnetic Topological Quantum Material Candidate by Design Gui, Xin; Pletikosic, Ivo; Cao, Huibo ACS Central Science https://doi.org/10.1021/acscentsci.9b00202	journal	April 2019
Prediction of an arc-tunable Weyl Fermion metallic state in MoxW1−xTe2 Chang, Tay-Rong; Xu, Su-Yang; Chang, Guoqing Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10639	journal	February 2016
Double-slit photoelectron interference in strong-field ionization of the neon dimer Kunitski, Maksim; Eicke, Nicolas; Huber, Pia Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-018-07882-8	journal	January 2019
A van der Waals antiferromagnetic topological insulator with weak interlayer magnetic coupling Hu, Chaowei; Gordon, Kyle N.; Liu, Pengfei Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-019-13814-x	journal	January 2020
Tunable 3D/2D magnetism in the (MnBi2Te4)(Bi2Te3)m topological insulators family Klimovskikh, Ilya I.; Otrokov, Mikhail M.; Estyunin, Dmitry npj Quantum Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41535-020-00255-9	journal	August 2020
Robust axion insulator and Chern insulator phases in a two-dimensional antiferromagnetic topological insulator Liu, Chang; Wang, Yongchao; Li, Hao Nature Materials https://doi.org/10.1038/s41563-019-0573-3	journal	January 2020
High-temperature quantum anomalous Hall regime in a MnBi2Te4/Bi2Te3 superlattice Deng, Haiming; Chen, Zhiyi; Wołoś, Agnieszka Nature Physics, Vol. 17, Issue 1 https://doi.org/10.1038/s41567-020-0998-2	journal	August 2020
Large magnetic gap at the Dirac point in Bi2Te3/MnBi2Te4 heterostructures Rienks, E. D. L.; Wimmer, S.; Sánchez-Barriga, J. Nature, Vol. 576, Issue 7787 https://doi.org/10.1038/s41586-019-1826-7	journal	December 2019
Prediction and observation of an antiferromagnetic topological insulator Otrokov, M. M.; Klimovskikh, I. I.; Bentmann, H. Nature, Vol. 576, Issue 7787 https://doi.org/10.1038/s41586-019-1840-9	journal	December 2019
Magnetic topological insulators Tokura, Yoshinori; Yasuda, Kenji; Tsukazaki, Atsushi Nature Reviews Physics, Vol. 1, Issue 2 https://doi.org/10.1038/s42254-018-0011-5	journal	January 2019
Crystal structure, properties and nanostructuring of a new layered chalcogenide semiconductor, Bi2MnTe4 Lee, Dong Sun; Kim, Tae-Hoon; Park, Cheol-Hee CrystEngComm, Vol. 15, Issue 27 https://doi.org/10.1039/c3ce40643a	journal	January 2013
Experimental Realization of an Intrinsic Magnetic Topological Insulator ^* Gong, Yan; Guo, Jingwen; Li, Jiaheng Chinese Physics Letters, Vol. 36, Issue 7 https://doi.org/10.1088/0256-307X/36/7/076801	journal	June 2019
Neutron diffraction study of magnetism in van der Waals layered MnBi _2n Te _3n+1 Ding, Lei; Hu, Chaowei; Feng, Erxi Journal of Physics D: Applied Physics, Vol. 54, Issue 17 https://doi.org/10.1088/1361-6463/abe0dd	journal	February 2021
Evolution of structural, magnetic, and transport properties in MnBi 2 − x Sb x Te 4 Yan, J. -Q.; Okamoto, S.; McGuire, M. A. Physical Review B, Vol. 100, Issue 10 https://doi.org/10.1103/PhysRevB.100.104409	journal	September 2019
Magnetic and transport properties in the magnetic topological insulators MnB i 2 T e 4 ( B i 2 T e 3 ) n ( n = 1 , 2 ) Shi, M. Z.; Lei, B.; Zhu, C. S. Physical Review B, Vol. 100, Issue 15 https://doi.org/10.1103/PhysRevB.100.155144	journal	October 2019
Realization of interlayer ferromagnetic interaction in MnS b 2 T e 4 toward the magnetic Weyl semimetal state Murakami, Taito; Nambu, Yusuke; Koretsune, Takashi Physical Review B, Vol. 100, Issue 19 https://doi.org/10.1103/PhysRevB.100.195103	journal	November 2019
Crystal and magnetic structures of magnetic topological insulators MnBi 2 Te 4 and MnBi 4 Te 7 Ding, Lei; Hu, Chaowei; Ye, Feng Physical Review B, Vol. 101, Issue 2 https://doi.org/10.1103/PhysRevB.101.020412	journal	January 2020
Universal gapless Dirac cone and tunable topological states in ( MnB i 2 T e 4 ) m ( B i 2 T e 3 ) n heterostructures Hu, Yong; Xu, Lixuan; Shi, Mengzhu Physical Review B, Vol. 101, Issue 16 https://doi.org/10.1103/PhysRevB.101.161113	journal	April 2020
Magnetic topological insulator MnBi 6 Te 10 with a zero-field ferromagnetic state and gapped Dirac surface states Tian, Shangjie; Gao, Shunye; Nie, Simin Physical Review B, Vol. 102, Issue 3 https://doi.org/10.1103/PhysRevB.102.035144	journal	July 2020
Intrinsic axion insulating behavior in antiferromagnetic MnBi 6 Te 10 Jo, Na Hyun; Wang, Lin-Lin; Slager, Robert-Jan Physical Review B, Vol. 102, Issue 4 https://doi.org/10.1103/PhysRevB.102.045130	journal	July 2020
Realizing gapped surface states in the magnetic topological insulator Mn Bi 2 − x Sb x Te 4 Ko, Wonhee; Kolmer, Marek; Yan, Jiaqiang Physical Review B, Vol. 102, Issue 11 https://doi.org/10.1103/PhysRevB.102.115402	journal	September 2020
Defect-driven ferrimagnetism and hidden magnetization in MnBi 2 Te 4 Lai, You; Ke, Liqin; Yan, Jiaqiang Physical Review B, Vol. 103, Issue 18 https://doi.org/10.1103/PhysRevB.103.184429	journal	May 2021
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Antiferromagnetic topological insulators Mong, Roger S. K.; Essin, Andrew M.; Moore, Joel E. Physical Review B, Vol. 81, Issue 24 https://doi.org/10.1103/PhysRevB.81.245209	journal	June 2010
Quantized response and topology of magnetic insulators with inversion symmetry Turner, Ari M.; Zhang, Yi; Mong, Roger S. K. Physical Review B, Vol. 85, Issue 16 https://doi.org/10.1103/PhysRevB.85.165120	journal	April 2012
Topological insulators with commensurate antiferromagnetism Fang, Chen; Gilbert, Matthew J.; Bernevig, B. Andrei Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085406	journal	August 2013
Quantized topological magnetoelectric effect of the zero-plateau quantum anomalous Hall state Wang, Jing; Lian, Biao; Qi, Xiao-Liang Physical Review B, Vol. 92, Issue 8 https://doi.org/10.1103/PhysRevB.92.081107	journal	August 2015
Surfaces of axion insulators Varnava, Nicodemos; Vanderbilt, David Physical Review B, Vol. 98, Issue 24 https://doi.org/10.1103/PhysRevB.98.245117	journal	December 2018
Unique Thickness-Dependent Properties of the van der Waals Interlayer Antiferromagnet MnBi 2 Te 4 Films Otrokov, M. M.; Rusinov, I. P.; Blanco-Rey, M. Physical Review Letters, Vol. 122, Issue 10 https://doi.org/10.1103/PhysRevLett.122.107202	journal	March 2019
Topological Axion States in the Magnetic Insulator MnBi 2 Te 4 with the Quantized Magnetoelectric Effect Zhang, Dongqin; Shi, Minji; Zhu, Tongshuai Physical Review Letters, Vol. 122, Issue 20 https://doi.org/10.1103/PhysRevLett.122.206401	journal	May 2019
Competing Magnetic Interactions in the Antiferromagnetic Topological Insulator MnBi 2 Te 4 Li, Bing; Yan, J. -Q.; Pajerowski, D. M. Physical Review Letters, Vol. 124, Issue 16 https://doi.org/10.1103/PhysRevLett.124.167204	journal	April 2020
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Crystal growth and magnetic structure of MnBi 2 Te 4 Yan, J. -Q.; Zhang, Q.; Heitmann, T. Physical Review Materials, Vol. 3, Issue 6 https://doi.org/10.1103/PhysRevMaterials.3.064202	journal	June 2019
A-type antiferromagnetic order in MnBi 4 Te 7 and MnBi 6 Te 10 single crystals Yan, J. -Q.; Liu, Y. H.; Parker, D. S. Physical Review Materials, Vol. 4, Issue 5 https://doi.org/10.1103/PhysRevMaterials.4.054202	journal	May 2020
Spin scattering and noncollinear spin structure-induced intrinsic anomalous Hall effect in antiferromagnetic topological insulator MnB i 2 T e 4 Lee, Seng Huat; Zhu, Yanglin; Wang, Yu Physical Review Research, Vol. 1, Issue 1 https://doi.org/10.1103/PhysRevResearch.1.012011	journal	August 2019
Site Mixing for Engineering Magnetic Topological Insulators Liu, Yaohua; Wang, Lin-Lin; Zheng, Qiang Physical Review X, Vol. 11, Issue 2 https://doi.org/10.1103/PhysRevX.11.021033	journal	May 2021
Gapless Surface Dirac Cone in Antiferromagnetic Topological Insulator MnBi 2 Te 4 Hao, Yu-Jie; Liu, Pengfei; Feng, Yue Physical Review X, Vol. 9, Issue 4 https://doi.org/10.1103/PhysRevX.9.041038	journal	November 2019
Dirac Surface States in Intrinsic Magnetic Topological Insulators EuSn 2 As 2 and MnBi 2 n Te 3 n + 1 Li, Hang; Gao, Shun-Ye; Duan, Shao-Feng Physical Review X, Vol. 9, Issue 4 https://doi.org/10.1103/PhysRevX.9.041039	journal	November 2019
Topological Electronic Structure and Its Temperature Evolution in Antiferromagnetic Topological Insulator MnBi 2 Te 4 Chen, Y. J.; Xu, L. X.; Li, J. H. Physical Review X, Vol. 9, Issue 4 https://doi.org/10.1103/PhysRevX.9.041040	journal	November 2019
Four-circle single-crystal neutron diffractometer at the High Flux Isotope Reactor Chakoumakos, Bryan C.; Cao, Huibo; Ye, Feng Journal of Applied Crystallography, Vol. 44, Issue 3 https://doi.org/10.1107/S0021889811012301	journal	May 2011
Intrinsic magnetic topological insulators in van der Waals layered MnBi ₂ Te ₄ -family materials Li, Jiaheng; Li, Yang; Du, Shiqiao Science Advances, Vol. 5, Issue 6 https://doi.org/10.1126/sciadv.aaw5685	journal	June 2019
Natural van der Waals heterostructural single crystals with both magnetic and topological properties Wu, Jiazhen; Liu, Fucai; Sasase, Masato Science Advances, Vol. 5, Issue 11 https://doi.org/10.1126/sciadv.aax9989	journal	November 2019
Realization of an intrinsic ferromagnetic topological state in MnBi ₈ Te ₁₃ Hu, Chaowei; Ding, Lei; Gordon, Kyle N. Science Advances, Vol. 6, Issue 30 https://doi.org/10.1126/sciadv.aba4275	journal	July 2020
Topological Phase Transition and Texture Inversion in a Tunable Topological Insulator Xu, S. -Y.; Xia, Y.; Wray, L. A. Science, Vol. 332, Issue 6029 https://doi.org/10.1126/science.1201607	journal	March 2011
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
The Quantum Anomalous Hall Effect: Theory and Experiment Liu, Chao-Xing; Zhang, Shou-Cheng; Qi, Xiao-Liang Annual Review of Condensed Matter Physics, Vol. 7, Issue 1 https://doi.org/10.1146/annurev-conmatphys-031115-011417	journal	March 2016
Topological Materials: Quantum Anomalous Hall System He, Ke; Wang, Yayu; Xue, Qi-Kun Annual Review of Condensed Matter Physics, Vol. 9, Issue 1 https://doi.org/10.1146/annurev-conmatphys-033117-054144	journal	March 2018

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Title: Tuning magnetism and band topology through antisite defects in Sb-doped ${MnBi}_{4} {Te}_{7}$