# Junwei Liu

## Contact Details

NameJunwei Liu |
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## Pubs By Year |
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## Pub CategoriesPhysics - Materials Science (15) Physics - Mesoscopic Systems and Quantum Hall Effect (12) Physics - Strongly Correlated Electrons (6) Physics - Disordered Systems and Neural Networks (2) Physics - Statistical Mechanics (1) |

## Publications Authored By Junwei Liu

The recently-introduced self-learning Monte Carlo method is a general-purpose numerical method that speeds up Monte Carlo simulations by training an effective model to propose uncorrelated configurations in the Markov chain. We implement this method in the framework of continuous time Monte Carlo method with auxiliary field in quantum impurity models. We introduce and train a diagram generating function (DGF) to model the probability distribution of auxiliary field configurations in continuous imaginary time, at all orders of diagrammatic expansion. Read More

Self-learning Monte Carlo method [arXiv:1610.03137, 1611.09364] is a powerful general-purpose numerical method recently introduced to simulate many-body systems. Read More

We develop the self-learning Monte Carlo (SLMC) method, a general-purpose numerical method recently introduced to simulate many-body systems, for studying interacting fermion systems. Our method uses a highly-efficient update algorithm, which we design and dub "cumulative update", to generate new candidate configurations in the Markov chain based on a self-learned bosonic effective model. From general analysis and numerical study of the double exchange model as an example, we find the SLMC with cumulative update drastically reduces the computational cost of the simulation, while remaining statistically exact. Read More

Topological crystalline insulators (TCIs) are insulating materials that possess metallic surface states protected by crystalline symmetry. The (001) surface states have been predicted to exhibit many novel physical properties (such as superconductivity, quantum anomalous Hall effect and Weyl fermions) that are widely tunable under various perturbations, rendering these materials a versatile platform for exploring topological phenomena and potential applications. However, progress in this field has been hindered by the challenge to probe the optical and transport properties of the surface states owing to the presence of bulk carriers. Read More

Monte Carlo simulation is an unbiased numerical tool for studying classical and quantum many-body systems. One of its bottlenecks is the lack of general and efficient update algorithm for large size systems close to phase transition or with strong frustrations, for which local updates perform badly. In this work, we propose a new general-purpose Monte Carlo method, dubbed self-learning Monte Carlo (SLMC), in which an efficient update algorithm is first learned from the training data generated in trial simulations and then used to speed up the actual simulation. Read More

Based on recently synthesized Ni3C12S12 class 2D metal-organic frameworks, we predict electronic properties of M3C12S12 and M3C12O12, where M is Zn, Cd, Hg, Be, or Mg with no M orbital contributions to bands near Fermi level. For M3C12S12, their band structures exhibit double Dirac cones with different Fermi velocities that are n and p type, respectively, which are switchable by few-percent strain. The crossing of two cones are symmetry-protected to be non-hybridizing, leading to two independent channels in 2D node-line semimetals at the same k-point akin to spin-channels in spintronics, rendering conetronics device possible. Read More

Novel materials with nontrivial electronic and photonic band topology are crucial for realizing novel devices with low power consumption and heat dissipation, and quantum computing free of decoherence. Here using first-principles approach, we predict a class of ternary transition metal chalcogenides (TTMC) MM'Te$_4$ exhibits dual topological characteristics: quantum spin Hall (QSH) insulators in their 2D monolayers and topological Weyl semimetals in their 3D noncentrosymmetric crystals upon van der Waals (vdW) stacking. Remarkably, we find that one can create and annihilate Weyl fermions, and realize the transition between Type-I and Type-II Weyl fermions by tuning vdW interlayer spacing. Read More

Based on $k\cdot p$ analysis and realistic tight-binding calculations, we find that time-reversal-breaking Weyl semimetals can be realized in magnetically-doped (Mn, Eu, Cr etc.) Sn$_{1-x}$Pb$_x$(Te,Se) class of topological crystalline insulators. All the Weyl points are well separated in momentum space and possess nearly the same energy due to high crystalline symmetry. Read More

Riemann surfaces are geometric constructions in complex analysis that may represent multi-valued holomorphic functions using multiple sheets of the complex plane. We show that the energy dispersion of surface states in topological semimetals can be represented by Riemann surfaces generated by holomorphic functions in the two-dimensional momentum space, whose constant height contours correspond to Fermi arcs. This correspondence is demonstrated in the recently discovered Weyl semimetals and leads us to predict new types of topological semimetals, whose surface states are represented by double- and quad-helicoid Riemann surfaces. Read More

Tuning the spin-orbit coupling strength via foreign element doping and/or modifying bonding strength via strain engineering are the major routes to convert normal insulators to topological insulators. We here propose an alternative strategy to realize topological phase transition by tuning the orbital level. Following this strategy, our first-principles calculations demonstrate that a topological phase transition in some cubic perovskite-type compounds CsGeBr$_3$ and CsSnBr$_3$ could be facilitated by carbon substitutional doping. Read More

Two-dimensional (2D) topological crystalline insulators (TCIs) were recently predicted in thin films of the SnTe class of IV-VI semiconductors, which can host metallic edge states protected by mirror symmetry. As thickness decreases, quantum confinement effect will increase and surpass the inverted gap below a critical thickness, turning TCIs into normal insulators. Surprisingly, based on first-principles calculations, here we demonstrate that (001) monolayers of rocksalt IV-VI semiconductors XY (X=Ge, Sn, Pb and Y= S, Se, Te) are 2D TCIs with the fundamental band gap as large as 260 meV in monolayer PbTe, providing a materials platform for realizing two-dimensional Dirac fermion systems with tunable band gap. Read More

Based on a combination of $k \cdot p$ theory, band topology analysis and electronic structure calculations, we predict the (111) thin films of the SnTe class of three-dimensional (3D) topological crystalline insulators realize the quantum spin Hall phase in a wide range of thickness. The nontrivial topology originates from the inter-surface coupling of the topological surface states of TCI in the 3D limit. The inter-surface coupling changes sign and gives rise to topological phase transitions as a function of film thickness. Read More

We predict a new class of topological crystalline insulators (TCI) in the anti-perovskite material family with the chemical formula A$_3$BX. Here the nontrivial topology arises from band inversion between two $J=3/2$ quartets, which is described by a generalized Dirac equation for a "Dirac octet". Our work suggests that anti-perovskites are a promising new venue for exploring the cooperative interplay between band topology, crystal symmetry and electron correlation. Read More

We report a new class of large-gap quantum spin Hall insulators in two-dimensional transition metal dichalcogenides, namely, MX$_2$ with M=(Mo, W) and X=(S, Se, and Te), whose topological electronic properties are highly tunable by external electric field. We propose a novel topological field effect transistor made of these atomic layer materials and their van der Waals heterostructures. Our device exhibits parametrically enhanced charge-spin conductance through topologically protected transport channels, and can be rapidly switched off by electric field through topological phase transition instead of carrier depletion. Read More

The tunability of topological surface states (SS) and controllable opening of the Dirac gap are of fundamental and practical interest in the field of topological materials. In topological crystalline insulators (TCIs), a spontaneously generated Dirac gap was recently observed, which was ascribed to broken cubic crystal symmetry. However, this structural distortion has not been directly observed so far, and the microscopic mechanism of Dirac gap opening via crystal symmetry breaking remains elusive. Read More

**Authors:**Chenhui Yan, Junwei Liu, Yunyi Zang, Jianfeng Wang, Zhenyu Wang, Peng Wang, Zhi-Dong Zhang, Lili Wang, Xucun Ma, Shuaihua Ji, Ke He, Liang Fu, Wenhui Duan, Qi-Kun Xue, Xi Chen

**Category:**Physics - Materials Science

The surface of a topological crystalline insulator (TCI) carries an even number of Dirac cones protected by crystalline symmetry. We epitaxially grew high quality Pb$_{1-x}$Sn$_x$Te(111) films and investigated the TCI phase by in-situ angle-resolved photoemission spectroscopy. Pb$_{1-x}$Sn$_x$Te(111) films undergo a topological phase transition from trivial insulator to TCI via increasing the Sn/Pb ratio, accompanied by a crossover from n-type to p-type doping. Read More

We propose new two-dimensional (2D) topological insulators (TIs) in functionalized germanenes (GeX, X=H, F, Cl, Br or I) using first-principles calculations. We find GeI is a 2D TI with a bulk gap of about 0.3 eV, while GeH, GeF, GeCl and GeBr can be transformed into TIs with sizeable gaps under achievable tensile strains. Read More

Three-dimensional topological crystalline insulators were recently predicted and observed in the SnTe class of IV-VI semiconductors, which host metallic surface states protected by crystal symmetries. In this work, we study thin films of these materials and expose their potential for device applications. We demonstrate that thin films of SnTe and Pb(1-x)Sn(x)Se(Te) grown along the (001) direction are topologically nontrivial in a wide range of film thickness and carry conducting spin-filtered edge states that are protected by the (001) mirror symmetry via a topological invariant. Read More

It is desirable to realize topological phases in artificial structures by engineering electronic band structures. In this paper, we investigate $(PbTe)_m(SnTe)_{2n-m}$ superlattices along [001] direction and find a robust weak topological insulator phase for a large variety of layer numbers m and 2n-m. We confirm this topologically non-trivial phase by calculating Z2 topological invariants and topological surface states based on the first-principles calculations. Read More

Topological crystalline insulators (TCI) are new topological phases of matter protected by crystal symmetry of solids. Recently, the first realization of TCI has been predicted and observed in IV-VI semiconductor SnTe and related alloys Pb_{1-x}Sn_{x}(Te, Se). By combining k. Read More

Topological crystalline insulators are new states of matter in which the topological nature of electronic structures arises from crystal symmetries. Here we predict the first material realization of topological crystalline insulator in the semiconductor SnTe, by identifying its nonzero topological index. We predict that as a manifestation of this nontrivial topology, SnTe has metallic surface states with an even number of Dirac cones on high-symmetry crystal surfaces such as {001}, {110} and {111}. Read More