Irremovable Mn-Bi Site Mixing in MnBi<sub>2</sub>Te<sub>4</sub>

Wu, Xi; Ruan, Chao; Tang, Peizhe; Kang, Feiyu; Duan, Wenhui; Li, Jianbao

doi:10.1021/acs.nanolett.3c00956

Cited by 9 publications

(5 citation statements)

References 29 publications

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“…Intrinsic defect formation energies of bulk MBT in Figure a,b have a reasonable agreement with refs and . However, for the Te-rich chemical potentials, Figure a shows that Mn Bi has the lowest formation energy at the Fermi level, which agrees with ref but disagrees with ref . Importantly, we find that bulk MBT is on the convex hull, in contrast to the positive hull energies of monolayer MBT in Figure .…”

Section: Resultssupporting

confidence: 78%

“…Therefore, complete intrinsic defect studies of bulk MBT and MBYT are performed in Figure to study the Y doping with an increased detail, beyond the screening study. Intrinsic defect formation energies of bulk MBT in Figure a,b have a reasonable agreement with refs and . However, for the Te-rich chemical potentials, Figure a shows that Mn Bi has the lowest formation energy at the Fermi level, which agrees with ref but disagrees with ref .…”

Section: Resultssupporting

confidence: 69%

“…The existence of Mn Bi defects in MBT was directly visualized via scanning tunneling microscopy and X-ray diffraction studies, while the presence of Bi Mn defects is confirmed via a combination of indirect techniques due to being located deeper from the sample surface. 17,[44][45][46]106 Additional defects including Bi and Te vacancies, and Mn−Te antisites, which are often found to be at higher formation energies than the ones in Figure 4, 78,105,107 are shown in Figure S4 of the Supporting Information file.…”

Section: ■ Results and Discussionmentioning

confidence: 98%

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Enhancing MnBi₂Te₄ Stability by Doping

Saritas,

Ghaffar,

Krogel

et al. 2024

J. Phys. Chem. C

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MnBi 2 Te 4 (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 longrange magnetic ordering in the Mn layer. Therefore, it is crucial to destabilize the antisite defects in MBT while preserving the favorable electronic properties. 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.

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Section: Resultssupporting

confidence: 78%

Section: Resultssupporting

confidence: 69%

Section: ■ Results and Discussionmentioning

confidence: 98%

See 1 more Smart Citation

Enhancing MnBi₂Te₄ Stability by Doping

Saritas,

Ghaffar,

Krogel

et al. 2024

J. Phys. Chem. C

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“…It has been found that the Mn-Sb and Mn-Bi site mixings not only affect the topological states of the MST and MBT, but also change their interlayer magnetic couplings. Generally, high concentration of antisite disorder renders the MST topologically trivial [79,80], while the abundance of Mn-Bi antisite defects lead to that MBT and MBT/(BT) n exhibit metallic band behavior [83,85]. However, theoretical calculations and experimental observations reveal that the Mn-Sb and Mn-Bi site mixings are beneficial to realizing interlayer FM coupling in MST, MBT, and MBT/(BT) n .…”

Section: Effective Low-energy Model Analysismentioning

confidence: 99%

Bi₂Te₃-intercalated MnBi₂Te₄: ideal candidate to explore intrinsic Chern insulator and high-temperature quantum anomalous Hall effect

Zhang,

Yang

et al. 2023

J. Phys.: Condens. Matter

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The recently discovered magnetic topological insulator of MnBi2Te4 (MBT), has been demonstrated to realize the quantum anomalous Hall (QAH) effect, while the naturally antiferromagnetic (AFM) interlayer coupling in MBT results in that the QAH effect can only be realized in odd-layered systems and at low temperature. Using first-principles calculations, we find that intercalating Bi2Te3 (BT) layers into MBT by forming MBT/(BT) n /MBT (n = 1–6) heterostructures can induce magnetic phase transition from AFM to ferromagnetic (FM) interlayer coupling when n⩾ 3. Specifically, MBT/(BT)3/MBT and MBT/(BT)4/MBT respectively host Curie temperatures T c of 14 K and 11 K, which fits well the experimentally measured T c of 12 K. Detailed band structure calculations and topological identification show that the QAH phases are well preserved for all FM heterostructures. And the topological mechanism of MBT/(BT) n /MBT as a function of n is revealed by employing continuum model analysis. Most importantly, the FM MBT/(BT)4/MBT has already been experimentally fabricated. Thus, our work provides a practical guideline to explore high-temperature QAH effect in MBT family of materials.

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“…As the Mn Bi concentration is small, MBT still exhibits an overall A-type AFM ground state (i.e., the interlayer AFM interactions are dominant). In MST, due to similar ionic radii of Sb 3+ and Mn 2+ (smaller than that of Bi 3+ ), a higher Mn–Sb antisite concentration (around 15% Mn Sb and 30% Sb Mn ) is reported when compared to the Mn–Bi antisite concentration (around 5% Mn Bi and 20% Bi Mn ) in MBT. ,,,− Therefore, as introduced above, these antisite defects exert significant influences on the overall magnetic structures (AFM or FIM) and transition temperatures of MST. ,,− In addition to magnetism, the Mn–Bi/Sb antisite defects would also induce electron/hole doping and alter the Fermi surface, band inversion, and topology of Mn(Sb/Bi) 2 n +2 Te 3 n +4 . − Despite the importance of the defects, their formation mechanism, the methods to tune their concentration and distribution, and how they can control the magnetism remain unclear.…”

Section: Introductionmentioning

confidence: 99%

Antisite-Defects Control of Magnetic Properties in MnSb₂Te₄

Hu,

He,

Guo

et al. 2023

ACS Nano

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The intrinsic magnetic topological materials Mn(Sb/Bi)2n+2Te3n+4 have attracted extensive attention due to their topological quantum properties. Although, the Mn–Sb/Bi antisite defects have been frequently reported to exert significant influences on both magnetism and band topology, their formation mechanism and the methods to manipulate their distribution and concentration remain elusive. Here, we present MnSb2Te4 as a typical example and demonstrate that Mn–Sb antisite defects and magnetism can be tuned by controlling the crystal growth conditions. The cooling rate is identified as the primary key parameter. Magnetization and chemical analysis demonstrate that a slower cooling rate would lead to a higher Mn concentration, a higher magnetic transition temperature, and a higher saturation moment. Further analysis indicates that the Mn content at the original Mn site (MnMn, 3a site) varies more significantly with the cooling rate than the Mn content at the Sb site (MnSb, 6c site). Based on experimental observations, magnetic phase diagrams regarding MnMn and MnSb concentrations are constructed. With the assistance of first-principles calculations, it is demonstrated that the Mn–Sb mixing states primarily result from the mixing entropy and the growth kinetics. The present findings offer valuable insights into defects engineering for preparation of two-dimensional quantum materials.

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Irremovable Mn-Bi Site Mixing in MnBi₂Te₄

Cited by 9 publications

References 29 publications

Enhancing MnBi₂Te₄ Stability by Doping

Enhancing MnBi₂Te₄ Stability by Doping

Bi₂Te₃-intercalated MnBi₂Te₄: ideal candidate to explore intrinsic Chern insulator and high-temperature quantum anomalous Hall effect

Antisite-Defects Control of Magnetic Properties in MnSb₂Te₄

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Irremovable Mn-Bi Site Mixing in MnBi2Te4

Cited by 9 publications

References 29 publications

Enhancing MnBi2Te4 Stability by Doping

Enhancing MnBi2Te4 Stability by Doping

Bi2Te3-intercalated MnBi2Te4: ideal candidate to explore intrinsic Chern insulator and high-temperature quantum anomalous Hall effect

Antisite-Defects Control of Magnetic Properties in MnSb2Te4

Contact Info

Product

Resources

About

Irremovable Mn-Bi Site Mixing in MnBi₂Te₄

Enhancing MnBi₂Te₄ Stability by Doping

Enhancing MnBi₂Te₄ Stability by Doping

Bi₂Te₃-intercalated MnBi₂Te₄: ideal candidate to explore intrinsic Chern insulator and high-temperature quantum anomalous Hall effect

Antisite-Defects Control of Magnetic Properties in MnSb₂Te₄