arXiv subjects

Qiushi Yao

Publications and source records attributed to Qiushi Yao.

11 recordsLinked to original sources

arXiv2024

Accurate polymorphous description of the paramagnetic phases in MnBi$_{2}$Te$_{4}$

Temperature-driven phase transition is a long-standing frontier in material science, among which the most common phenomenon is the transition from a low-temperature magnetic-ordered phase to a high-temperature paramagnetic phase. A paramount question is if such a paramagnetic phase of the 'correlated solids' can be well described by single-particle band theory to facilitate the experimental observations. In this work, we investigate the electronic properties of the paramagnetic phase by the static density functional theory via two different approaches, namely monomorphous description and polymorphous description. In the conventional monomorphous description, the local spin moments are naively forced to be zero. By contrast, the polymorphous description based on a large enough supercell with disordered distributed local moments is able to count in the effects of distinct local environments, providing a more reliable paramagnetic electronic structure to simulate realistic materials. From a comparison of total energies, symmetries, and band structures, we demonstrate the necessity for a proper treatment of paramagnetic phases, taking MnBi$_{2}$Te$_{4}$ as an example. Our work provides a theoretical perspective on the evolution of electronic structures through magnetic order-disorder phase transitions in emergent topological magnets.

cond-mat.mtrl-sci↗

arXiv2022

Designing light-element materials with large effective spin-orbit coupling

Spin-orbit coupling (SOC), the core of numerous condensed-matter phenomena such as nontrivial band gap, magnetocrystalline anisotropy, etc, is generally considered to be appreciable only in heavy elements, detrimental to the synthetization and application of functional materials. Therefore, amplifying the SOC effect in light elements is of great importance. Here, focusing on 3d and 4d systems, we demonstrate that the interplay between crystal symmetry and electron correlation can dramatically enhance the SOC effect in certain partially occupied orbital multiplets, through the self-consistently reinforced orbital polarization as a pivot. We then provide design principles and comprehensive databases, in which we list all the Wyckoff positions and site symmetries, in all two-dimensional (2D) and three-dimensional crystals that potentially have such enhanced SOC effect. As an important demonstration, we predict nine material candidates from our selected 2D material pool as high-temperature quantum anomalous Hall insulators with large nontrivial band gaps of hundreds of meV. Our work provides an efficient and straightforward way to predict promising SOC-active materials, releasing the burden of requiring heavy elements for next-generation spin-orbitronic materials and devices.

cond-mat.mtrl-sci↗

arXiv2021

Pressure-Driven Magneto-Topological Phase Transition in a magnetic Weyl semimetal

The co-occurrence of phase transitions with local and global order parameters, such as the entangled magnetization and topological invariant, is attractive but has been seldom realized experimentally. Here, by using high-pressure in-situ X-ray diffraction, high-pressure electric transport measurements and high-pressure first-principles calculations, we report a magneto-topological phase transition, i.e., the phenomenon of magnetic materials undergoing different magnetic and topological phases during the process of pressure loading, in a recently discovered magnetic Weyl semimetal Co3Sn2S2. By considering both out-of-plane ferromagnetic and in-plane anti-ferromagnetic components, the calculated results can well fit the experimental data. The calculation results furtherly reveal a pristine Weyl phase with four more pairs of Weyl nodes under low pressures, and a generally-defined Z2 topological insulator phase after the restoration of time-reversal symmetry. Remarkably, the present magneto-topological phase transition involves a pair of crossing bands of two spin channels becoming degenerate. Thus, all the chiral Weyl nodes annihilate with their counterparts from another spin channel, in contrast to the typical annihilation of Weyl pairs from the same bands in inversion-asymmetric systems. Our experiments and theoretical calculations uncover a manner to modulate the diverse topological states by controlling the internal exchange splitting via external physical knobs in topological magnets.

cond-mat.mtrl-sci↗

arXiv2021

Fragile Symmetry-Protected Half Metallicity in Two-Dimensional van der Waals Magnets: A Case Study of Monolayer FeCl2

Two-dimensional (2D) half-metallic materials are of great interest for their promising applications in spintronics. Although numerous of 2D half-metals have been proposed theoretically, rarely of them can be synthesized experimentally. Here, exemplified by monolayer FeCl2, we show three mechanisms in such quantum magnets that would cause the metal-insulator transition by using first-principles calculations. In particular, half-metallicity, especially that protected by symmetry-induced degeneracies, predicted by the previous theoretical simulations could be destroyed by electron correlation, spin-orbit coupling and further structural distortions to lower the total energy. Our work reveals the fragility of the symmetry-protected half-metals upon various competing energy-lowering mechanisms, which should be taken into account for theoretically predicting and designing quantum mateirals with exotic functionalities.

cond-mat.mtrl-sci↗

arXiv2021

Koopmans' theorem as the mechanism of nearly gapless surface states in self-doped magnetic topological insulators

The magnetization-induced gap at the surface state is widely believed as the kernel of magnetic topological insulators (MTIs) because of its relevance to various topological phenomena, such as the quantum anomalous Hall effect and the axion insulator phase. However, if the magnetic gap exists in an intrinsic MTI, such as MnBi$_{2}$Te$_{4}$, still remains elusive, with significant discrepancies between theoretical predictions and various experimental observations. Here, including the previously overlooked self-doping in real MTIs, we find that in general a doped MTI prefers a ground state with a gapless surface state. We use a simple model based on Koopmans' theorem to elucidate the mechanism and further demonstrated it in self-doped MnBi$_{2}$Te$_{4}$/(Bi$_{2}$Te$_{3}$)$_{n}$ family through first-principles calculations. Our work shed light on the design principles of MTIs with magnetic gaps by revealing the critical role of doping effects in understanding the delicate interplay between magnetism and topology.

cond-mat.mtrl-sci↗

arXiv2020

33% Giant Anomalous Hall Current Driven by both Intrinsic and Extrinsic Contributions in Magnetic Weyl Semimetal Co3Sn2S2

Anomalous Hall effect (AHE) can be induced by intrinsic mechanism due to the band Berry phase and extrinsic one arising from the impurity scattering. The recently discovered magnetic Weyl semimetal Co3Sn2S2 exhibits a large intrinsic anomalous Hall conductivity (AHC) and a giant anomalous Hall angle (AHA). The predicted energy dependence of the AHC in this material exhibits a plateau at 1000 Ω-1 cm-1 and an energy width of 100 meV just below EF, thereby implying that the large intrinsic AHC will not significantly change against small-scale energy disturbances such as slight p-doping. Here, we successfully trigger the extrinsic contribution from alien-atom scattering in addition to the intrinsic one of the pristine material by introducing a small amount of Fe dopant to substitute Co in Co3Sn2S2. Our experimental results show that the AHC and AHA can be prominently enhanced up to 1850 Ω-1 cm-1 and 33%, respectively, owing to the synergistic contributions from the intrinsic and extrinsic mechanisms as distinguished by the TYJ model. In particular, the tuned AHA holds a record value in low fields among known magnetic materials. This study opens up a pathway to engineer giant AHE in magnetic Weyl semimetals, thereby potentially advancing the topological spintronics/Weyltronics.

cond-mat.mtrl-sci↗

arXiv2020

Spectroscopic realization of large surface gap in a doped magnetic topological insulator

Realization of the quantum anomalous Hall effect and axion electrodynamics in topological materials are among the paradigmatic phenomena in condensed matter physics. Recently, signatures of both phases are observed to exist in thin films of MnBi$_2$Te$_4$, a stoichiometric antiferromagnetic topological insulator. Direct evidence of the bulk topological magnetoelectric response in an axion insulator requires an energy gap at its topological surface state (TSS). However, independent spectroscopic experiments revealed that such a surface gap is absent, or much smaller than previously thought, in MnBi$_2$Te$_4$. Here, we utilize angle resolved photoemission spectroscopy and density functional theory calculations to demonstrate that a sizable TSS gap unexpectedly exists in Sb-doped MnBi$_2$Te$_4$. This gap is found to be topologically nontrivial, insensitive to the bulk antiferromagnetic-paramagnetic transition, while enlarges along with increasing Sb concentration. Our work shows that Mn(Bi$_{1-x}$Sb$_x$)$_2$Te$_4$ is a potential platform to observe the key features of the high-temperature axion insulator state, such as the topological magnetoelectric responses and half-integer quantum Hall effects.

cond-mat.mtrl-sci↗

arXiv2020

Spontaneous Surface Collapse and Reconstruction in Antiferromagnetic Topological Insulator MnBi$_2$Te$_4$

MnBi$_2$Te$_4$ is an antiferromagnetic topological insulator which stimulates intense interests due to the exotic quantum phenomena and promising device applications. Surface structure is a determinant factor to understand the novel magnetic and topological behavior of MnBi2Te4, yet its precise atomic structure remains elusive. Here, we discovered a spontaneous surface collapse and reconstruction in few-layer MnBi2Te4 exfoliated under delicate protection. Instead of the ideal septuple-layer structure in the bulk, the collapsed surface is shown to reconstruct as Mn-doped Bi$_2$Te$_3$ quintuple-layer and Mn$_x$Bi$_y$Te double-layer with a clear van der Waals gap in between. Combining with first-principles calculations, such spontaneous surface collapse is attributed to the abundant intrinsic Mn-Bi antisite defects and tellurium vacancy in the exfoliated surface, which is further supported by in-situ annealing and electron irradiation experiments. Our results shed light on the understanding of the intricate surface-bulk correspondence of MnBi$_2$Te$_4$, and provide insightful perspective of the surface-related quantum measurements in MnBi$_2$Te$_4$ few-layer devices.

cond-mat.mtrl-sci↗

arXiv2020

Disorder-Induced Elevation of Intrinsic Anomalous Hall Conductance in an Electron-Doped Magnetic Weyl Semimetal

Topological materials are expected to show distinct transport signatures due to their unique band-inversion character and band-crossing points. However, the intentional modulation of such topological responses by experimentally feasible means is less explored. Here, an unusual elevation of anomalous Hall effect (AHE) is obtained in electron(Ni)-doped magnetic Weyl semimetal Co3-xNixSn2S2, showing peak values of anomalous Hall-conductivity, Hall-angle and Hall-factor at a relatively low doping level of x = 0.11. The separation of intrinsic and extrinsic contributions to total AHE using TYJ scaling model indicates that such significant enhancement is dominated by the intrinsic mechanism of electronic Berry curvature. Theoretical calculations reveal that compared with the Fermi-level shifting from electron filling, a usually overlooked effect of doping, i.e., local disorder, imposes a striking effect on broadening the bands and narrowing the inverted gap, and thus results in an elevation of the integrated Berry curvature. Our results not only realize the enhancement of AHE in a magnetic Weyl semimetal, but also provide a practical design principle to modulate the bands and transport properties in topological materials, by exploiting the disorder effect of doping.

cond-mat.mtrl-sci↗

arXiv2019

Rational design principles of quantum anomalous Hall effect from superlattice-like magnetic topological insulators

As one of paradigmatic phenomena in condensed matter physics, the quantum anomalous Hall effect (QAHE) in stoichiometric Chern insulators has drawn great interest for years. By using model Hamiltonian analysis and first-principle calculations, we establish a topological phase diagram and map on it with different two-dimensional configurations, which is taken from the recently-grown magnetic topological insulators MnBi4Te7 and MnBi6Te10 with superlattice-like stacking patterns. These configurations manifest various topological phases, including quantum spin Hall effect with and without time-reversal symmetry, as well as QAHE. We then provide design principles to trigger QAHE by tuning experimentally accessible knobs, such as slab thickness and magnetization. Our work reveals that superlattice-like magnetic topological insulators with tunable exchange interaction serve as an ideal platform to realize the long-sought QAHE in pristine compounds, paving a new avenue within the area of topological materials.

cond-mat.mes-hall↗

arXiv2018

Electron doping of proposed quantum spin liquid kagomé Zn-Cu hydroxyl-halides produces localized states in the band gap

Carrier doping of quantum spin liquids is a long-proposed route to the emergence of high-temperature superconductivity. Electrochemical intercalation in kagome hydroxyl-halide materials shows that samples remain insulating across a wide range of electron counts. Here we demonstrate through first-principles density functional calculations corrected for self-interaction the mechanism by which electrons remain localized in various Zn-Cu hydroxyl-halides, independently of the chemical identity of the dopant - the formation of polaronic states with attendant lattice displacements and a dramatic narrowing of bandwidth upon electron addition. The same theoretical method applied to electron doping in cuprate Nd2CuO4 correctly produces a metallic state when the initially formed polaron dissolves into an extended state. Our general findings explain the insulating behavior in a wide range of doped quantum magnets and demonstrate that new quantum spin liquid host materials are needed to realize metallicity borne of a spin liquid.

cond-mat.mtrl-sci↗