arXiv subjects

Wenhui Duan

Publications and source records attributed to Wenhui Duan.

At least 109 records · Page 6Linked to original sources

arXiv2019

Electronic structure of molecular beam epitaxy grown 1T$^\prime$-MoTe$_2$ film and strain effect

Atomically thin transition metal dichalcogenide films with distorted trigonal (1T$^\prime$) phase have been predicted to be candidates for realizing quantum spin Hall effect. Growth of 1T$^\prime$ film and experimental investigation of its electronic structure are critical. Here we report the electronic structure of 1T$^\prime$-MoTe$_2$ films grown by molecular beam epitaxy (MBE). Growth of the 1T$^\prime$-MoTe$_2$ film depends critically on the substrate temperature, and successful growth of the film is indicated by streaky stripes in the reflection high energy electron diffraction and sharp diffraction spots in low energy electron diffraction. Angle-resolved photoemission spectroscopy measurements reveal a metallic behavior in the as-grown film with an overlap between the conduction and valence bands. First principles calculation suggests that a suitable tensile strain along the a-axis direction is needed to induce a gap to make it an insulator. Our work not only reports the electronic structure of MBE grown 1T$^\prime$-MoTe$_2$ films, but also provides insights for strain engineering to make it possible for quantum spin Hall effect.

cond-mat.mtrl-sci↗

arXiv2019

First-principles calculation of optical responses based on nonorthogonal localized orbitals

Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like the shift current conductivity of monolayer WS2, and achieve good agreement with previous calculations. This method bears many similarities to Wannier interpolation, which requires a challenging optimization of Wannier functions due to the conflicting requirements of orthogonality and localization. Although computationally heavier compared to Wannier interpolation, our procedure avoids the construction of Wannier functions and thus enables automated high throughput calculations of linear and nonlinear responses related to electrical, magnetic and optical material properties.

cond-mat.mtrl-sci↗

arXiv2019

Type-II Ising superconductivity in two-dimensional materials with strong spin-orbit coupling

Recent discovery of Ising superconductivity protected against in-plane magnetic field by spin-orbit coupling (SOC) has stimulated intensive research interests. The effect, however, was only expected to appear in two-dimensional (2D) noncentrosymmetric materials with spin-valley locking. In this work, we proposed a new type of Ising superconductivity in 2D materials with $C_{nz}$ rotational symmetry ($n=3,4,6$). This mechanism, dubbed as type-II Ising superconductivity, is applicable for centrosymmetric materials. Type-II Ising superconductivity relies on the SOC-induced spin-orbital locking characterized by Ising-type Zeeman-like fields displaying opposite signs for opposing orbitals. We found that type-II Ising superconductivity are most prominent around time-reversal invariant momenta and is not sensitive to inversion symmetry breaking. By performing high-throughput first-principles calculations, about one hundred candidate materials were identified. Our work significantly enriches the physics and materials of Ising superconductor, opening new opportunities for fundamental research and practical applications of 2D materials.

cond-mat.supr-con↗

arXiv2019

Berry Curvature Engineering by Gating Two-Dimensional Antiferromagnets

Recent advances in tuning electronic, magnetic, and topological properties of two-dimensional (2D) magnets have opened a new frontier in the study of quantum physics and promised exciting possibilities for future quantum technologies. In this study, we find that the dual-gate technology can well tune the electronic and topological properties of antiferromagnetic (AFM) even septuple-layer (SL) MnBi$_2$Te$_4$ thin films. Under an out-of-plane electric field that breaks $\mathcal{PT}$ symmetry, the Berry curvature of the thin film could be engineered efficiently, resulting in a huge change of anomalous Hall (AH) signal. Beyond the critical electric field, the double-SL MnBi$_2$Te$_4$ thin film becomes a Chern insulator with a high Chern number of 3. We further demonstrate that such 2D material can be used as an AFM switch via electric-field control of the AH signal. These discoveries inspire the design of low-power memory prototype for future AFM spintronic applications.

cond-mat.mtrl-sci↗

arXiv2019

Dimensional Crossover and Topological Phase Transition in Dirac Semimetal Na3Bi Films

Three-dimensional (3D) topological Dirac semimetal, when thinned down to 2D few layers, is expected to possess gapped Dirac nodes via quantum confinement effect and concomitantly display the intriguing quantum spin Hall (QSH) insulator phase. However, the 3D-to-2D crossover and the associated topological phase transition, which is valuable for understanding the topological quantum phases, remain unexplored. Here, we synthesize high-quality Na3Bi thin films with R3*R3 reconstruction on graphene, and systematically characterize their thickness-dependent electronic and topological properties by scanning tunneling microscopy/spectroscopy in combination with first-principles calculations. We demonstrate that Dirac gaps emerge in Na3Bi films, providing spectroscopic evidences of dimensional crossover from a 3D semimetal to a 2D topological insulator. Importantly, the Dirac gaps are revealed to be of sizable magnitudes on 3 and 4 monolayers (72 and 65 meV, respectively) with topologically nontrivial edge states. Moreover, the Fermi energy of a Na3Bi film can be tuned via certain growth process, thus offering a viable way for achieving charge neutrality in transport. The feasibility of controlling Dirac gap opening and charge neutrality enables realizing intrinsic high-temperature QSH effect in Na3Bi films and achieving potential applications in topological devices.

cond-mat.mtrl-sci↗

arXiv2019

Giant Enhancement of Solid Solubility in Monolayer BNC Alloys by Selective Orbital Coupling

Solid solubility (SS) is one of the most important features of alloys, which is usually difficult to be largely tuned in the entire alloy concentrations by external approaches. Some alloys that were supposed to have promising physical properties could turn out to be much less useful because of their poor SS, e.g., the case for monolayer BNC [(BN)1-x(C2)x] alloys. Until now, an effective approach on significantly enhancing SS of (BN)1-x(C2)x in the entire x is still lacking. In this article, a novel mechanism of selective orbital coupling between high energy wrong-bond states and surface states mediated by the specific substrate has been proposed to stabilize the wrong-bonds and in turn significantly enhance the SS of (BN)1-x(C2)x alloys. Surprisingly, we demonstrate that five ordered alloys, exhibiting variable direct quasi-particle bandgaps from 1.35 to 3.99 eV, can spontaneously be formed at different x when (BN)1-x(C2)x is grown on hcp-phase Cr. Interestingly, the optical transitions around the band edges in these ordered alloys, accompanied by largely tunable exciton binding energies of ~1 eV at different x, are significantly strong due to their unique band structures. Importantly, the disordered (BN)1-x(C2)x alloys, exhibiting fully tunable bandgaps from 0 to ~6 eV in the entire x, can be formed on Cr substrate at the miscibility temperature of ~1200 K, which is greatly reduced compared to that of 4500~5600 K in free-standing form or on other substrates. Our discovery not only may resolve the long-standing SS problem of BNC alloys, but also could significantly extend the applications of BNC alloys for various optoelectronic applications.

cond-mat.mtrl-sci↗

arXiv2019

Understanding the origin of bandgap problem in transition and post-transition metal oxides

Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles approaches still suffer various drawbacks. Here we present a hierarchical-hybrid functional approach built on the use of pseudopotentials. The key is to introduce a discontinuity in the exchange functional between core and valence electrons. It allows for treating the localization errors of sp and d electrons differently, which have been known to be an important source of error for the band gap. Using ZnO as a prototype, we show the approach is successful in simultaneously reproducing the band gap and d-band position. Remarkably, the same approach, without having to change the hybrid mixing parameters from those of Zn, works reasonably well for other binary 3d transition and post-transition metal oxides across board. Our findings point to a new direction of systematically improving the exchange functional in first-principles calculations.

cond-mat.mtrl-sci↗

arXiv2019

Crossover from 2D metal to 3D Dirac semimetal in metallic PtTe2 films with local Rashba effect

PtTe2 and PtSe2 with trigonal structure have attracted extensive research interests since the discovery of type-II Dirac fermions in the bulk crystals. The evolution of the electronic structure from bulk 3D topological semimetal to 2D atomic thin films is an important scientific question. While a transition from 3D type-II Dirac semimetal in the bulk to 2D semiconductor in monolayer (ML) film has been reported for PtSe2, so far the evolution of electronic structure of atomically thin PtTe2 films still remains unexplored. Here we report a systematic angle-resolved photoemission spectroscopy (ARPES) study of the electronic structure of high quality PtTe2 films grown by molecular beam epitaxy with thickness from 2 ML to 6 ML. ARPES measurements show that PtTe2 films still remain metallic even down to 2 ML thickness, which is in sharp contrast to the semiconducting property of few layer PtSe2 film. Moreover, a transition from 2D metal to 3D type-II Dirac semimetal occurs at film thickness of 4-6 ML. In addition, Spin-ARPES measurements reveal helical spin textures induced by local Rashba effect in the bulk PtTe2 crystal, suggesting that similar hidden spin is also expected in few monolayer PtTe2 films. Our work reveals the transition from 2D metal to 3D topological semimetal and provides new opportunities for investigating metallic 2D films with local Rashba effect.

cond-mat.mtrl-sci↗

arXiv2019

Evidence of charge density wave with anisotropic gap in monolayer VTe$_2$ film

We report experimental evidence of charge density wave (CDW) transition in monolayer 1T-VTe$_2$ film. 4$\times$4 reconstruction peaks are observed by low energy electron diffraction below the transition temperature $T_{CDW}$ = 186 K. Angle-resolved photoemission spectroscopy measurements reveal arc-like pockets with anisotropic CDW gaps up to 50 meV. The anisotropic CDW gap is attributed to the imperfect nesting of the CDW wave vector, and first-principles calculations reveal phonon softening at the same vector, suggesting the important roles of Fermi surface nesting and electron-phonon interaction in the CDW mechanism.

cond-mat.mtrl-sci↗

arXiv2019

Magnetically Controllable Topological Quantum Phase Transitions in Antiferromagnetic Topological Insulator MnBi$_2$Te$_4$

The recent discovery of antiferromagnetic (AFM) topological insulator (TI) MnBi$_2$Te$_4$ has triggered great research efforts on exploring novel magnetic topological physics. Based on first-principles calculations, we find that the manipulation of magnetic orientation and order not only significantly affects material symmetries and orbital hybridizations, but also results in variant new magnetic topological phases in MnBi$_2$Te$_4$. We thus predict a series of unusual topological quantum phase transitions that are magnetically controllable in the material, including phase transitions from AFM TI to AFM mirror topological crystalline insulator, from type-II to type-I topological Weyl semimetal, and from axion insulator to Chern insulator. The findings open new opportunities for future research and applications of magnetic topological materials.

cond-mat.mes-hall↗

arXiv2019

Half Excitonic Insulator: A Single-Spin Bose-Einstein Condensate

First-principles calculations reveal an unusual electronic state (dubbed as half excitonic insulator) in monolayer 1T-MX2 (M = Co, Ni and X = Cl, Br). Its one spin channel has a many-body ground state due to excitonic instability, while the other is characterized by a conventional band insulator gap. This disparity arises from a competition between the band gap and exciton binding energy, which exhibits a spin-dependence due to different orbital occupations. Such a state can be identified by optical absorption measurements and angle-resolved photoemission spectroscopy. Our theory not only provides new insights for the study of exciton condensation in magnetic materials but also suggests that strongly-correlated materials could be fertile candidates for excitonic insulators.

cond-mat.mtrl-sci↗

arXiv2019

Two-dimensional ferromagnetic-ferroelectric multiferroics in violation of the d0 rule

Contribution of d-electron to ferroelectricity of type-II multiferroics causes strong magneto-electric coupling and distinguishes them from the conventional type-I multiferroics. However, their therein polarization is too small because the ferroelectricity is merely a derivative from the magnetic order. Here we report a new class of multiferroic materials, monolayer VOX2 (X = Cl, Br, and I), which combine the advantages of type-I and type-II multiferroics. Both ferroelectricity and magnetism arise from the same V cation, where the filled d-orbital is perpendicular to an a priori ferroelectric polarization and thus poses no hindrance to ferroelectricity, indicating a violation of the usual d0 rule. This makes the combination of large polarizations and strong magneto-electric coupling possible. Our findings not only add new ferromagnetic-ferroelectric multiferroics, but also point to a unique mechanism to engineer multiferroics.

cond-mat.mtrl-sci↗

arXiv2019

Prediction of Stoner-Type Magnetism in Low-Dimensional Electrides

Electrides are special ionic solids with excess cavity-trapped electrons serving as anions. Despite the extensive studies on electrides, the interplay between electrides and magnetism is not well understood due to the lack of stable magnetic electrides, particularly the lack of inorganic magnetic electrides. Here, based on the mechanism of Stoner-type magnetic instability, we propose that in certain electrides the low-dimensionality can facilitate the formation of magnetic ground state because of the enhanced density of states near the Fermi level. To be specific, A5B3 (A = Ca, Sr, Ba; B = As, Sb, Bi) (1D), Sr11Mg2Si10 (0D), Ba7Al10 (0D) and Ba4Al5 (0D) have been identified as stable magnetic electrides with spin-polarization energies of tens to hundreds of meV per formula unit. Especially for Ba5As3, the spin-polarization energy can reach up to 220 meV. Furthermore, we demonstrate that the magnetic moment and spin density mainly derive from the interstitial anionic electrons near the Fermi level. Our work paves a way to the searching of stable magnetic electrides and further exploration of the magnetic properties and related applications in electrides.

cond-mat.mtrl-sci↗

arXiv2019

Anomalous Dirac Plasmons in 1D Topological Electrides

Plasmon opens up the possibility to efficiently couple light and matter at sub-wavelength scales. In general, the plasmon frequency is dependent of carrier density. This dependency, however, renders fundamentally a weak plasmon intensity at low frequency, especially for Dirac plasmon (DP) widely studied in graphene. Here we demonstrate a new type of DP, excited by a Dirac nodal-surface state, which exhibits an anomalously density-independent frequency. Remarkably, we predict realization of anomalous DP (ADP) in 1D topological electrides, such as Ba3CrN3 and Sr3CrN3, by first-principles calculations. The ADPs in both systems have a density-independent frequency and high intensity, and their frequency can be tuned from terahertz to mid-infrared by changing the excitation direction. Furthermore, the intrinsic weak electron-phonon coupling of anionic electrons in electrides affords an added advantage of ultra-low phonon-assisted damping and hence a long lifetime of the ADPs. Our work paves the way to developing novel plasmonic and optoelectronic devices by combining topological physics with electride materials.

cond-mat.mtrl-sci↗

arXiv2019

Type-II Ising Pairing in Few-Layer Stanene

Spin-orbit coupling has proven indispensable in realizing topological materials and more recently Ising pairing in two-dimensional superconductors. This pairing mechanism relies on inversion symmetry breaking and sustains anomalously large in-plane polarizing magnetic fields whose upper limit is expected to diverge at low temperatures, although experimental demonstration of this has remained elusive due to the required fields. In this work, the recently discovered superconductor few-layer stanene, i.e. epitaxially strained $α$-Sn, is shown to exhibit a new type of Ising pairing between carriers residing in bands with different orbital indices near the $Γ$-point. The bands are split as a result of spin-orbit locking without the participation of inversion symmetry breaking. The in-plane upper critical field is strongly enhanced at ultra-low temperature and reveals the sought for upturn.

cond-mat.supr-con↗

arXiv2019

Landau quantization of nearly degenerate bands, and full symmetry classification of avoided Landau-level crossings

Semiclassical quantization rules compactly describe the energy dispersion of Landau levels, and are predictive of quantum oscillations in transport and thermodynamic quantities. Such rules -- as formulated by Onsager, Lifshitz and Roth -- apply when the spin-orbit interaction dominates over the Zeeman interaction (or vice versa), but does not generally apply when the two interactions are comparable in strength. In this work, we present a generalized quantization rule which treats the spin-orbit and Zeeman interactions on equal footing, and therefore has wider applicability to spin-orbit-coupled materials lacking a spatial inversion center, or having magnetic order. More generally, our rule describes the Landau quantization of any number of nearly degenerate energy bands -- in any symmetry class. The resultant Landau-level spectrum is generically non-equidistant but may contain spin (or pseudospin) degeneracies. To tune to such degeneracies in the absence of crystalline point-group symmetries, three real parameters are needed. We have exhaustively identified all symmetry classes of cyclotron orbits for which this number is reduced from three, thus establishing symmetry-enforced 'non-crossing rules' for Landau levels. In particular, only one parameter is needed in the presence of spatial rotation or inversion; this single parameter may be the magnitude or orientation of the field. Signatures of single-parameter tunability include (i) a smooth crossover between period-doubled and -undoubled quantum oscillations in the low-temperature Shubnikov-de Haas effect, as well as (ii) 'magic-angle' magnetoresistance oscillations. We demonstrate the utility of our quantization rule, as well as the tunability of Landau-level degeneracies, for the Rashba-Dresselhaus two-dimensional electron gas -- subject to an arbitrarily oriented magnetic field.

cond-mat.mes-hall↗

arXiv2018

Evidence for quasi-one-dimensional charge density wave in CuTe by angle-resolved photoemission spectroscopy

We report the electronic structure of CuTe with a high charge density wave (CDW) transition temperature Tc = 335 K by angle-resolved photoemission spectroscopy (ARPES). An anisotropic charge density wave gap with a maximum value of 190 meV is observed in the quasi-one-dimensional band formed by Te px orbitals. The CDW gap can be filled by increasing temperature or electron doping through in situ potassium deposition. Combining the experimental results with calculated electron scattering susceptibility and phonon dispersion, we suggest that both Fermi surface nesting and electron-phonon coupling play important roles in the emergence of the CDW.

cond-mat.mtrl-sci↗

arXiv2018

Experimental realization of an intrinsic magnetic topological insulator

Intrinsic magnetic topological insulator (TI) is a stoichiometric magnetic compound possessing both inherent magnetic order and topological electronic states. Such a material can provide a shortcut to various novel topological quantum effects but remains elusive experimentally so far. Here, we report the experimental realization of high-quality thin films of an intrinsic magnetic TI---MnBi$_2$Te$_4$---by alternate growth of a Bi$_2$Te$_3$ quintuple-layer and a MnTe bilayer with molecular beam epitaxy. The material shows the archetypical Dirac surface states in angle-resolved photoemission spectroscopy and is demonstrated to be an antiferromagnetic topological insulator with ferromagnetic surfaces by magnetic and transport measurements as well as first-principles calculations. The unique magnetic and topological electronic structures and their interplays enable the material to embody rich quantum phases such as quantum anomalous Hall insulators and axion insulators in a well-controlled way.

cond-mat.mtrl-sci↗