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Register a new userStacking-dependent energetics and electronic structure of ultrathin polymorphic V$_2$VI$_3$ topological insulator nanofilms
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Topological insulators represent a paradigm shift in surface physics. The most extensively studied Bi$_2$Se$_3$-type topological insulators exhibit layered structures, wherein neighboring layers are weakly bonded by van der Waals interactions. Using first principles density-functional theory calculations, we investigate the impact of the stacking sequence on the energetics and band structure properties of three polymorphs of Bi$_2$Se$_3$, Bi$_2$Te$_3$, and Sb$_2$Te$_3$. Considering their ultrathin films up to 6 nm as a function of its layer thickness, the overall dispersion of the band structure is found to be insensitive to the stacking sequence, while the band gap is highly sensitive, which may also affect the critical thickness for the onset of the topologically nontrivial phase. Our calculations are consistent with both experimental and theoretical results, where available. We further investigate tribological layer slippage, where we find a relatively low energy barrier between two of the considered structures. Both the stacking-dependent band gap and low slippage energy barriers, suggest that polymorphic stacking modification may offer an alternative route for controlling the properties of this new state of matter.
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The intrinsic magnetic topological insulators MnBi$_2$X$_4$ (X = Se, Te) are promising candidates in realizing various novel topological states related to symmetry breaking by magnetic order. Although much progress had been made in MnBi$_2$Te$_4$, the study of MnBi$_2$Se$_4$ has been lacking due to the difficulty of material synthesis of the desired trigonal phase. Here, we report the synthesis of multilayer trigonal MnBi$_2$Se$_4$ with alternating-layer molecular beam epitaxy. Atomic-resolution scanning transmission electron microscopy (STEM) and scanning tunneling microscopy (STM) identify a well-ordered multilayer van der Waals (vdW) crystal with septuple-layer base units in agreement with the trigonal structure. Systematic thickness-dependent magnetometry studies illustrate the layered antiferromagnetic ordering as predicted by theory. Angle-resolved photoemission spectroscopy (ARPES) reveals the gapless Dirac-like surface state of MnBi$_2$Se$_4$, which demonstrates that MnBi$_2$Se$_4$ is a topological insulator above the magnetic ordering temperature. These systematic studies show that MnBi$_2$Se$_4$ is a promising candidate for exploring the rich topological phases of layered antiferromagnetic topological insulators.
We present a comprehensive ab initio investigation on Mg$_3$Bi$_2$, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0$ electronic structure calculations, we find that Mg$_3$Bi$_2$ is likely to be a small band gap semiconductor. DFT-based defect formation energies indicate that Mg vacancies are likely to form in this material, with relativistic spin-orbit coupling significantly lowering the defect formation energies. We show that a transition state searching methodology based on the hybrid eigenvector-following approach can be used effectively to search for the transition states in cases where full spin-orbit coupling is included. Mg migration barriers found through this hybrid eigenvector-following approach indicate that spin-orbit coupling also lowers the migration barrier, decreasing it to a value of 0.34 eV with spin-orbit coupling. Finally, recent experimental results on Mg diffusion are compared to the DFT results and show good agreement. This work demonstrates that vacancy defects and the inclusion of relativistic spin-orbit coupling in the calculations have a profound effect in Mg diffusion in this material. It also sheds light on the importance of relativistic spin-orbit coupling in studying similar battery systems where heavy elements play a crucial role.
The higher order topological insulator (HOTI) has enticed enormous research interests owing to its novelty in supporting gapless states along the hinges of the crystal. Despite several theoretical predictions, enough experimental confirmation of HOTI state in crystalline solids is still lacking. It has been well known that interplay between topology and magnetism can give rise to various magnetic topological states including HOTI and Axion insulator states. Here using the high-resolution angle-resolved photoemission spectroscopy (ARPES) combined with the first-principles calculations, we report a systematic study on the electronic band topology across the magnetic phase transition in EuIn2As2 which possesses an antiferromagnetic ground state below 16 K. Antiferromagnetic EuIn2As2 has been predicted to host both the Axion insulator and HOTI phase. Our experimental results show the clear signature of the evolution of the topological state across the magnetic transition. Our study thus especially suited to understand the interaction of higher order topology with magnetism in materials.
Topological quantum materials coupled with magnetism can provide a platform for realizing rich exotic physical phenomena, including quantum anomalous Hall effect, axion electrodynamics and Majorana fermions. However, these unusual effects typically require extreme experimental conditions such as ultralow temperature or sophisticate material growth and fabrication. Recently, new intrinsic magnetic topological insulators were proposed in MnBi2Te4-family compounds - on which rich topological effects could be realized under much relaxed experimental conditions. However, despite the exciting progresses, the detailed electronic structures observed in this family of compounds remain controversial up to date. Here, combining the use of synchrotron and laser light sources, we carried out comprehensive and high resolution angle-resolved photoemission spectroscopy studies on MnBi2Te4, and clearly identified its topological electronic structures including the characteristic gapless topological surface states. In addition, the temperature evolution of the energy bands clearly reveals their interplay with the magnetic phase transition by showing interesting differences for the bulk and surface states, respectively. The identification of the detailed electronic structures of MnBi2Te4 will not only help understand its exotic properties, but also pave the way for the design and realization of novel phenomena and applications.
We report the preparation of high-quality single crystal of Bi$_2$Se$_3$, a well-known topological insulator and its Ti-doped compositions using Bridgeman technique. Prepared single crystals were characterized by x-ray diffraction (XRD) to check the crystalline structure and energy dispersive analysis of x-rays for composition analysis. The XRD data of Ti-doped compounds show a small shift with respect to normal Bi$_2$Se$_3$ indicating changes in the lattice parameters while the structure type remained unchanged; this also establishes that Ti goes to the intended substitution sites. All the above analysis establishes successful preparation of these crystals with high quality using Bridgman technique. We carried out x-ray photo-emission spectroscopy to study the composition via investigating the core level spectra. Bi$_2$Se$_3$ spectra exhibit sharp and distinct features for the core levels and absence of impurity features. The core level spectra of the Ti-doped sample exhibit distinct signal due to Ti core levels. The analysis of the spectral features reveal signature of plasmon excitation and final state satellites; a signature of finite electron correlation effect in the electronic structure.
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