arXiv subjects

Shiang Fang

Publications and source records attributed to Shiang Fang.

54 records · Page 3Linked to original sources

arXiv2018

Berry curvature dipole current in transition metal dichalcogenides family

We study the quantum nonlinear Hall effect in two-dimensional materials with time-reversal symmetry. When only one mirror line exists, a transverse charge current occurs in second-order response to an external electric field, as a result of the Berry curvature dipole in momentum space. Candidate 2D materials to observe this effect are two-dimensional transition-metal dichalcogenides~(TMDCs). First we use an ab initio based tight-binding approach to demonstrate that monolayer $T_d$-stricture TMDCs exhibit a finite Berry curvature dipole. In the $1H$ and $1T'$ phase of TMDCs, we show the emergence of finite Berry curvature dipole with the application of strain and electrical displacement field respectively.

cond-mat.mes-hall↗

arXiv2018

Electronic Structure Theory of Strained Two-Dimensional Materials with Hexagonal Symmetry

We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic models include strain effects to leading order that respect the hexagonal crystal symmetry and local crystal configuration, and are beyond the central force approximation which assumes only pair-wise distance dependence. Based on these models, we also derive and analyze the effective low-energy Hamiltonians. Our {\it ab initio} approaches complement the symmetry group representation construction for such effective low-energy Hamiltonians and provide the values of the coefficients for each symmetry-allowed term. These models are relevant for the design of electronic device applications, since they provide the framework for describing the coupling of electrons to other degrees of freedom including phonons, spin and the electromagnetic field. The models can also serve as the basis for exploring the physics of many-body systems of interesting quantum phases.

cond-mat.mes-hall↗

arXiv2018

High performance Tunnel Field Effect Transistors based on in-plane transition metal dichalcogenide heterojunctions

In-plane heterojunction tunnel field effect transistors based on monolayer transition metal dichalcogenides are studied by means of self-consistent non-equilibrium Green's functions simulations and an atomistic tight-binding Hamiltonian. We start by comparing several heterojunctions before focusing on the most promising ones, i.e WTe2-MoS2 and MoTe2-MoS2. The scalability of those devices as a function of channel length is studied, and the influence of backgate voltages on device performance is analysed. Our results indicate that, by fine-tuning the design parameters, those devices can yield extremely low sub-threshold swings (below 5mV/decade) and Ion/Ioff ratios higher than 1e8 at a supply voltage of 0.3V, making them ideal for ultra-low power consumption.

cond-mat.mes-hall↗

arXiv2018

Pressure dependence of the magic twist angle in graphene superlattices

The recently demonstrated unconventional superconductivity in twisted bilayer graphene (tBLG) opens the possibility for interesting applications of two-dimensional layers that involve correlated electron states. Here we explore the possibility of modifying electronic correlations by the application of uniaxial pressure on the weakly interacting layers, which results in increased interlayer coupling and a modification of the magic angle value and associated density of states. Our findings are based on first-principles calculations that accurately describe the height-dependent interlayer coupling through the combined use of Density Functional Theory and Maximally localized Wannier functions. We obtain the relationship between twist angle and external pressure for the magic angle flat bands of tBLG. This may provide a convenient method to tune electron correlations by controlling the length scale of the superlattice.

cond-mat.mes-hall↗

arXiv2018

Magic-angle graphene superlattices: a new platform for unconventional superconductivity

The understanding of strongly-correlated materials, and in particular unconventional superconductors, has puzzled physicists for decades. Such difficulties have stimulated new research paradigms, such as ultra-cold atom lattices for simulating quantum materials. Here we report on the realization of intrinsic unconventional superconductivity in a 2D superlattice created by stacking two graphene sheets with a small twist angle. For angles near $1.1^\circ$, the first `magic' angle, twisted bilayer graphene (TBG) exhibits ultra-flat bands near charge neutrality, which lead to correlated insulating states at half-filling. Upon electrostatic doping away from these correlated insulating states, we observe tunable zero-resistance states with a critical temperature $T_c$ up to 1.7 K. The temperature-density phase diagram shows similarities with that of the cuprates, including superconducting domes. Moreover, quantum oscillations indicate small Fermi surfaces near the correlated insulating phase, in analogy with under-doped cuprates. The relative high $T_c$, given such small Fermi surface (corresponding to a record-low 2D carrier density of $10^{11} \textrm{cm}^{-2}$ , renders TBG among the strongest coupling superconductors, in a regime close to the BCS-BEC crossover. These novel results establish TBG as the first purely carbon-based 2D superconductor and as a highly tunable platform to investigate strongly-correlated phenomena, which could lead to insights into the physics of high-$T_c$ superconductors and quantum spin liquids.

cond-mat.mes-hall↗

arXiv2018

Enhanced Superconductivity and Suppression of Charge-density Wave Order in 2H-TaS$_2$ in the Two-dimensional Limit

As superconductors are thinned down to the 2D limit, their critical temperature $T_c$ typically decreases. Here we report the opposite behavior, a substantial enhancement of $T_c$ with decreasing thickness, in 2D crystalline superconductor 2H-TaS$_2$. Remarkably, in the monolayer limit, $T_c$ increases to 3.4 K compared to 0.8 K in the bulk. Accompanying this trend in superconductivity, we observe suppression of the charge-density wave (CDW) transition with decreasing thickness. To explain these trends, we perform electronic structure calculations showing that a reduction of the CDW amplitude results in a substantial increase of the density of states at the Fermi energy, which contributes to the enhancement of $T_c$. Our results establish ultra-thin 2H-TaS$_2$ as an ideal platform to study the competition between CDW order and superconductivity.

cond-mat.mes-hall↗

arXiv2018

Correlated Insulator Behaviour at Half-Filling in Magic Angle Graphene Superlattices

Van der Waals (vdW) heterostructures are an emergent class of metamaterials comprised of vertically stacked two-dimensional (2D) building blocks, which provide us with a vast tool set to engineer their properties on top of the already rich tunability of 2D materials. One of the knobs, the twist angle between different layers, plays a crucial role in the ultimate electronic properties of a vdW heterostructure and does not have a direct analog in other systems such as MBE-grown semiconductor heterostructures. For small twist angles, the moiré pattern produced by the lattice misorientation creates a long-range modulation. So far, the study of the effect of twist angles in vdW heterostructures has been mostly concentrated in graphene/hexagonal boron nitride (h-BN) twisted structures, which exhibit relatively weak interlayer interaction due to the presence of a large bandgap in h-BN. Here we show that when two graphene sheets are twisted by an angle close to the theoretically predicted 'magic angle', the resulting flat band structure near charge neutrality gives rise to a strongly-correlated electronic system. These flat bands exhibit half-filling insulating phases at zero magnetic field, which we show to be a Mott-like insulator arising from electrons localized in the moiré superlattice. These unique properties of magic-angle twisted bilayer graphene (TwBLG) open up a new playground for exotic many-body quantum phases in a 2D platform made of pure carbon and without magnetic field. The easy accessibility of the flat bands, the electrical tunability, and the bandwidth tunability though twist angle may pave the way towards more exotic correlated systems, such as unconventional superconductors or quantum spin liquids.

cond-mat.mes-hall↗

arXiv2017

Quantitative Studies on the Quantum Critical Regime near Superfluid to Mott Insulator Transition

We investigate the critical behaviors of correlation length and critical exponents for strongly interacting bosons in a two-dimensional optical lattice via quantum Monte Carlo simulations. By comparing the full numerical results to those given by the effective theory, we quantitatively determine the critical regime where the universal scaling behaviors applies for both classical Berezinskii-Kosterlitz-Thouless transition at a finite temperature and quantum phase transition from superfluid to Mott insulator. Our results show that the critical regime can be as large as a few lattice sites in optical lattice and should be observable in present experimental conditions.

cond-mat.quant-gas↗

arXiv2016

Twistronics: Manipulating the Electronic Properties of Two-dimensional Layered Structures through their Twist Angle

The ability in experiments to control the relative twist angle between successive layers in two-dimensional (2D) materials offers a new approach to manipulating their electronic properties; we refer to this approach as "twistronics". A major challenge to theory is that, for arbitrary twist angles, the resulting structure involves incommensurate (aperiodic) 2D lattices. Here, we present a general method for the calculation of the electronic density of states of aperiodic 2D layered materials, using parameter-free hamiltonians derived from ab initio density-functional theory. We use graphene, a semimetal, and MoS$_2$, a representative of the transition metal dichalcogenide (TMDC) family of 2D semiconductors, to illustrate the application of our method, which enables fast and efficient simulation of multi-layered stacks in the presence of local disorder and external fields. We comment on the interesting features of their Density of States (DoS) as a function of twist-angle and local configuration and on how these features can be experimentally observed.

cond-mat.mes-hall↗

arXiv2016

Electronic Structure Theory of Weakly Interacting Bilayers

We derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states. These transferable interlayer coupling models can be applied to investigate the physics of bilayers with arbitrary translations and twists. The functional form, in addition to the dependence on the distance, includes the angular dependence that results from higher angular momentum components in the Wannier $p_z$ orbitals. We demonstrate the capabilities of the method by applying it to a rotated graphene bilayer, which produces the analytically predicted renormalization of the Fermi velocity, van Hove singularities in the density of states, and Moiré pattern of the electronic localization at small twist angles. We further extend the theory to obtain the effective couplings by integrating out neighboring layers. This approach is instrumental for the design of van der Walls heterostructures with desirable electronic features and transport properties and for the derivation of low-energy theories for graphene stacks, including proximity effects from other layers.

cond-mat.mes-hall↗

arXiv2016

Bounds on Nanoscale Nematicity in Single-Layer FeSe/SrTiO$_3$

We use scanning tunneling microscopy (STM) and quasiparticle interference (QPI) imaging to investigate the low-energy orbital texture of single-layer FeSe/SrTiO$_3$. We develop a $T$-matrix model of multi-orbital QPI to disentangle scattering intensities from Fe $3d_{xz}$ and $3d_{yz}$ bands, enabling the use of STM as a nanoscale detection tool of nematicity. By sampling multiple spatial regions of a single-layer FeSe/SrTiO$_3$ film, we quantitatively exclude static $xz/yz$ orbital ordering with domain size larger than $δr^2$ = 20 nm $\times$ 20 nm, $xz/yz$ Fermi wave vector difference larger than $δk$ = 0.014 $π$, and energy splitting larger than $δE$ = 3.5 meV. The lack of detectable ordering pinned around defects places qualitative constraints on models of fluctuating nematicity.

cond-mat.supr-con↗

arXiv2015

Theory of Graphene Raman Spectroscopy

Raman spectroscopy plays a key role in studies of graphene and related carbon systems. Graphene is perhaps the most promising material of recent times for many novel applications, including electronics. In this paper, the traditional and well established Kramers-Heisenberg-Dirac (KHD) Raman scattering theory (1925-1927) is extended to crystalline graphene for the first time. It demands different phonon production mechanisms and phonon energies than does the popular "double resonance" Raman scattering model. The latter has never been compared to KHD. Within KHD, phonons are produced instantly along with electrons and holes, in what we term an electron-hole-phonon triplet, which does not suffer Pauli blocking. A new mechanism for double phonon production we name "transition sliding" explains the brightness of the 2D mode and other overtones, as a result of linear (Dirac cone) electron dispersion. Direct evidence for sliding resides in hole doping experiments performed in 2011 \cite{chenCrommie}. Whole ranges of electronic transitions are permitted and may even constructively interfere for the same laser energy and phonon q, explaining the dispersion, bandwidth, and strength of many two phonon Raman bands. Graphene's entire Raman spectrum, including dispersive and fixed bands, missing bands not forbidden by symmetries, weak bands, overtone bands, Stokes anti-Stokes anomalies, individual bandwidths, trends with doping, and D-2D band spacing anomalies emerge naturally and directly in KHD theory.

cond-mat.mtrl-sci↗

arXiv2015

\textit{Ab-initio} Tight-Binding Hamiltonian for Transition Metal Dichalcogenides

We present an accurate \textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the \textit{d} orbitals for the metal atoms and \textit{p} orbitals for the chalcogen atoms) based on a transformation of the Kohn-Sham density function theory (DFT) hamiltonian to a basis of maximally localized Wannier functions (MLWF). The truncated tight-binding hamiltonian (TBH), with only on-site, first and partial second neighbor interactions, including spin-orbit coupling, provides a simple physical picture and the symmetry of the main band-structure features. Interlayer interactions between adjacent layers are modeled by transferable hopping terms between the chalcogen \textit{p} orbitals. The full-range tight-binding hamiltonian (FTBH) can be reduced to hybrid-orbital k $\cdot$ p effective hamiltonians near the band extrema that captures important low-energy excitations. These \textit{ab-initio} hamiltonians can serve as the starting point for applications to interacting many-body physics including optical transitions and Berry curvature of bands, of which we give some examples.

cond-mat.mes-hall↗

arXiv2015

Revealing the Empty-State Electronic Structure of Single-Unit-Cell FeSe/SrTiO$_{3}$

We use scanning tunneling spectroscopy to investigate the filled and empty electronic states of superconducting single-unit-cell FeSe deposited on SrTiO$_3$(001). We map the momentum-space band structure by combining quasiparticle interference imaging with decay length spectroscopy. In addition to quantifying the filled-state bands, we discover a $Γ$-centered electron pocket 75 meV above the Fermi energy. Our density functional theory calculations show the orbital nature of empty states at $Γ$ and suggest that the Se height is a key tuning parameter of their energies, with broad implications for electronic properties.

cond-mat.supr-con↗

arXiv2012

Tuning the Kosterlitz-Thouless transition to zero temperature in Anisotropic Boson Systems

We study the two-dimensional Bose-Hubbard model with anisotropic hopping. Focusing on the effects of anisotropy on the superfluid properties such like the helicity modulus and the normal-to-superfluid (Berezinskii-Kosterlitz-Thouless, BKT) transition temperature, two different approaches are compared: Large-scale Quantum Monte Carlo simulations and the self-consistent harmonic approximation (SCHA). For the latter, two different formulations are considered, one applying near the isotropic limit and the other applying in the extremely anisotropic limit. Thus we find that the SCHA provides a reasonable description of superfluid properties of this system provided the appropriate type of formulation is employed. The accuracy of the SCHA in the extremely anisotropic limit, where the BKT transition temperature is tuned to zero (i.e. into a Quantum critical point) and therefore quantum fluctuations play a dominant role, is particularly striking.

cond-mat.quant-gas↗

arXiv2012

Quantum and Thermal Transitions Out of the Pair-Supersolid Phase of Two-Species Bosons in Lattice

We investigate two-species bosons in a two-dimensional square lattice by quantum Monte Carlo method. We show that the inter-species attraction and nearest-neighbor intra-species repulsion results in the pair-supersolid phase, where a diagonal solid order coexists with an off-diagonal pair-superfluid order. The quantum and thermal transitions out of the pair-supersolid phase are characterized. It is found that there is a direct first order transition from the pair-supersolid phase to the double-superfluid phase without an intermediate region. Furthermore, the melting of the pair-supersolid occurs in two steps. Upon heating, first the pair-superfluid is destroyed via a KT transition then the solid order melts via an Ising transition

cond-mat.quant-gas↗

arXiv2010

Quantum fluctuations and condensate fraction during the time-of-flight expansion

The quantum fluctuation effects in the time-of-flight (TOF) experiment for a condensate released from an optical lattice potential is studied within the truncated Wigner approximation. By investigating both the spatial and momentum density distributions, we find that the condensate fraction decreases monotonically in time and hence cannot be measured in the standard TOF image. We then propose a semi-quantitative analysis for such dynamical quantum depletion process. Our study shows a universal algebraic decay of the true condensate fraction, and have a very good agreement with numerical results. We also discuss possible methods to determine the condensate fraction inside the optical lattice, and its implication to the TOF experiments in higher dimensional systems.

cond-mat.quant-gas↗

arXiv2010

Quantum Criticality from in-situ Density Imaging

We perform large-scale Quantum Monte Carlo (QMC) simulations for strongly interacting bosons in a 2D optical lattice trap, and confirm an excellent agreement with the benchmarking in-situ density measurements by the Chicago group [1]. We further present a general finite temperature phase diagram both for the uniform and the trapped systems, and demonstrate how the universal scaling properties near the superfluid(SF)-to-Mott insulator(MI) transition can be observed by analysing the in-situ density profile. The characteristic temperature to find such quantum criticality is estimated to be of the order of the single-particle bandwidth, which should be achievable in the present or near future experiments. Finally, we examine the validity regime of the local fluctuation-dissipation theorem (FDT), which can be a used as a thermometry in the strongly interacting regime.

cond-mat.quant-gas↗