arXiv subjects

Xiaofeng Qian

Publications and source records attributed to Xiaofeng Qian.

54 records · Page 3Linked to original sources

arXiv2019

Ferroelectric nonlinear anomalous Hall effect in few-layer WTe$_2$

Under broken time reversal symmetry such as in the presence of external magnetic field or internal magnetization, a transverse voltage can be established in materials perpendicular to both longitudinal current and applied magnetic field, known as classical Hall effect. However, this symmetry constraint can be relaxed in the nonlinear regime, thereby enabling nonlinear anomalous Hall current in time-reversal invariant materials - an underexplored realm with exciting new opportunities beyond classical linear Hall effect. Here, using group theory and first-principles theory, we demonstrate a remarkable ferroelectric nonlinear anomalous Hall effect in time-reversal invariant few-layer WTe$_2$ where nonlinear anomalous Hall current switches in odd-layer WTe$_2$ while remaining invariant in even-layer WTe$_2$ upon ferroelectric transition. This even-odd oscillation of ferroelectric nonlinear anomalous Hall effect was found to originate from the absence and presence of Berry curvature dipole reversal and shift dipole reversal due to distinct ferroelectric transformation in even and odd-layer WTe$_2$. Our work not only treats Berry curvature dipole and shift dipole on an equal footing to account for intraband and interband contributions to nonlinear anomalous Hall effect, but also establishes Berry curvature dipole and shift dipole as new order parameters for noncentrosymmetric materials. The present findings, therefore, suggest that ferroelectric metals and Weyl semimetals may offer unprecedented opportunities for the development of nonlinear quantum electronics.

cond-mat.mtrl-sci↗

arXiv2019

Universal correlation between electronic factors and solute-defect interactions in bcc refractory metals

The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries play an essential role in determining physical, chemical and mechanical properties of solid-solution alloys. Here we present a universal correlation between two electronic factors and the solute-defect interaction energies in binary alloys of body-centered-cubic (bcc) refractory metals (such as W and Ta) with transition-metal substitutional solutes. One electronic factor is the bimodality of the d-orbital local density of states for a matrix atom at the substitutional site, and the other is related to the hybridization strength between the valance sp- and d-bands for the same matrix atom. Remarkably, the correlation is independent of the types of defects and the locations of substitutional sites, following a linear relation for a particular pair of solute-matrix elements. Our findings provide a novel and quantitative guidance to engineer the solute-defect interactions in alloys based on electronic structures.

cond-mat.mtrl-sci↗

arXiv2018

Quantum Nonlinear Ferroic Optical Hall Effect

Nonlinear optical responses to external electromagnetic field, characterized by second and higher order susceptibilities, play crucial roles in nonlinear optical devices and novel optoelectronics. Herein we present a quantum nonlinear ferroic optical Hall effect (QNFOHE) in multiferroics - a Hall-like direct photocurrent originated from the second order current response to intense electromagnetic field whose direction can be controlled by both internal ferroic orders and external light polarization. QNFOHE consists of two types of nonlinear photocurrent responses - shift current and circular photocurrent under linearly and circularly polarized light irradiation dominated by topological shift vector and Berry curvature, respectively. We elucidate the microscopic mechanism of QNFOHE in a representative class of 2D multiferroic materials using group theoretical analyses and first-principles electronic structure theory. The complex interplay of crystalline, permutation, gauge, and time reversal symmetries as well as inherent causality governs the symmetry properties of shift current and circular photocurrent. QNFOHE combined with rich ferroic degrees of freedom in multiferroic materials will open up a variety of new avenues for realizing tunable and configurable nonlinear optoelectronics etc.

cond-mat.mes-hall↗

arXiv2018

Two-Dimensional Multiferroic Semiconductors with Coexisting Ferroelectricity and Ferromagnetism

Low-dimensional multiferroicity, though highly scarce in nature, has attracted great attention due to both fundamental and technological interests. Using first-principles density functional theory, we show that ferromagnetism and ferroelectricity can coexist in monolayer transition metal phosphorus chalcogenides (TMPCs) - CuMP$_2$X$_6$ (M=Cr, V; X=S, Se). These van der Waals layered materials represent a class of 2D multiferroic semiconductors that simultaneously possess ferroelectric and ferromagnetic orders. In these monolayer materials, Cu atoms spontaneously move away from the center atomic plane, giving rise to nontrivial electric dipole moment along the plane normal. In addition, their ferromagnetism originates from indirect exchange interaction between Cr/V atoms, while their out-of-plane ferroelectricity suggests the possibility of controlling electric polarization by external vertical electric field. Monolayer semiconducting TMPCs thus provide a solid-state 2D materials platform for realizing 2D nanoscale switches and memory devices patterned with top and bottom electrodes.

cond-mat.mtrl-sci↗

arXiv2016

Equivalent-neighbor Potts models in two dimensions

We investigate the two-dimensional $q=3$ and 4 Potts models with a variable interaction range by means of Monte Carlo simulations. We locate the phase transitions for several interaction ranges as expressed by the number $z$ of equivalent neighbors. For not too large $z$, the transitions fit well in the universality classes of the short-range Potts models. However, at longer ranges the transitions become discontinuous. For $q=3$ we locate a tricritical point separating the continuous and discontinuous transitions near $z=80$, and a critical fixed point between $z=8$ and 12. For $q=4$ the transition becomes discontinuous for $z > 16$. The scaling behavior of the $q=4$ model with $z=16$ approximates that of the $q=4$ merged critical-tricritical fixed point predicted by the renormalization scenario.

cond-mat.stat-mech↗

arXiv2016

Two-Dimensional Multiferroics: Ferroelasticity, Ferroelectricity, Domain Wall, and Potential Mechano-Opto-Electronic Applications

Low-dimensional multiferroic materials hold great promises in miniaturized device applications such as nanoscale transducers, actuators, sensors, photovoltaics, and nonvolatile memories. Here, using first-principles theory we predict that two-dimensional (2D) monolayer Group IV monochalcogenides including GeS, GeSe, SnS, and SnSe are a class of 2D semiconducting multiferroics with strongly coupled giant in-plane spontaneous ferroelectric polarization and spontaneous ferroelastic lattice strain that are thermodynamically stable at room temperature and beyond, and can be effectively modulated by elastic strain engineering. Their optical absorption spectra exhibit strong in-plane anisotropy with visible-spectrum excitonic gaps and sizable exciton binding energies, rendering the unique characteristics of low-dimensional semiconductors. More importantly, the predicted low domain wall energy and small migration barrier together with the coupled multiferroic order and anisotropic electronic structures suggest their great potentials for tunable multiferroic functional devices by manipulating external electrical, mechanical, and optical field to control the internal responses, and enable the development of four device concepts including 2D ferroelectric memory, 2D ferroelastic memory, and 2D ferroelastoelectric nonvolatile photonic memory as well as 2D ferroelectric excitonic photovoltaics.

cond-mat.mtrl-sci↗

arXiv2016

Van der Waals Stacking Induced Topological Phase Transition in Layered Ternary Transition Metal Chalcogenides

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. Our calculations show that they possess excellent thermodynamic stability and weak interlayer binding, implying their great potentials for experimental synthesis, direct exfoliation and vdW heterostacking. Moreover, their ternary nature will offer more tunability for electronic structure by controlling different stoichiometry and valence charges. Our findings provide an ideal materials platform for realizing QSH effect and exploring topological phase transition, and will open up a variety of new opportunities for two-dimensional materials and topological materials research.

cond-mat.mtrl-sci↗

arXiv2015

First-principles investigation of organic photovoltaic materials C$_{60}$, C$_{70}$, [C$_{60}$]PCBM, and bis-[C$_{60}$]PCBM using a many-body $G_0W_0$-Lanczos approach

We present a first-principles investigation of the excited-state properties of electron acceptors in organic photovoltaics including C$_{60}$, C$_{70}$, [6,6]-phenyl-C$_{61}$-butyric-acid-methyl-ester ([C$_{60}$]PCBM), and bis-[C$_{60}$]PCBM using many-body perturbation theory within the Hedin's $G_0W_0$ approximation and an efficient Lanczos approach. Calculated vertical ionization potentials (VIP) and vertical electron affinities (VEA) of C$_{60}$ and C$_{70}$ agree very well with experimental values measured in gas phase. The density of states of all three molecules is also compared to photoemission and inverse photoemission spectra measured on thin-films, exhibiting a close agreement - a rigid energy-gap renormalization owing to intermolecular interactions in the thin-films. In addition, it is shown that the low-lying unoccupied states of [C$_{60}$]PCBM are all derived from the highest-occupied molecular orbitals and the lowest-unoccupied molecular orbitals of fullerene C$_{60}$. The functional side group in [C$_{60}$]PCBM introduces a slight electron transfer to the fullerene cage, resulting in small decreases of both VIP and VEA. This small change of VEA provides a solid justification for the increase of open-circuit voltage when replacing fullerene C$_{60}$ with [C$_{60}$]PCBM as the electron acceptor in bulk heterojunction polymer solar cells.

cond-mat.mtrl-sci↗

arXiv2015

Crystal Field Effect Induced Topological Crystalline Insulators In Monolayer IV-VI Semiconductors

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. This unexpected nontrivial topological phase stems from the strong {\it crystal field effect} in the monolayer, which lifts the degeneracy between $p_{x,y}$ and $p_z$ orbitals and leads to band inversion between cation $p_z$ and anion $p_{x,y}$ orbitals. This crystal field effect induced topological phase offers a new strategy to find and design other atomically thin 2D topological materials.

cond-mat.mtrl-sci↗

arXiv2014

Envelope function method for electrons in slowly-varying inhomogeneously deformed crystals

We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure with deformed crystal potential. The single-particle Schrödinger equation is solved in the undeformed coordinates using envelope function expansion, wherein electronic wavefunctions are written in terms of strain-parametrized Bloch functions modulated by slowly varying envelope functions. Adopting local approximation of electronic structure, the unknown crystal potential in Schrödinger equation can be replaced by the strain-parametrized Bloch functions and the associated strain-parametrized energy eigenvalues, which can be constructed from unit-cell level ab initio or semi-empirical calculations of homogeneously deformed crystals at a chosen crystal momentum. The Schrödinger equation is then transformed into a coupled differential equation for the envelope functions and solved as a generalized matrix eigenvector problem. As the envelope functions are slowly varying, coarse spatial or Fourier grid can be used to represent the envelope functions, enabling the method to treat relatively large systems. We demonstrate the effectiveness of this method using a one-dimensional model, where we show that the method can achieve high accuracy in the calculation of energy eigenstates with relatively low cost compared to direct diagonalization of Hamiltonian. We further derive envelope function equations that allow the method to be used empirically, in which case certain parameters in the envelope function equations will be fitted to experimental data.

cond-mat.mtrl-sci↗

arXiv2014

Quantum Spin Hall Effect and Topological Field Effect Transistor in Two-Dimensional Transition Metal Dichalcogenides

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. Our work provides a practical material platform and device architecture for topological quantum electronics.

cond-mat.mes-hall↗

arXiv2014

Topological Crystalline Insulator Nanomembrane with Strain-Tunable Band Gap

The ability to fine-tune band gap and band inversion in topological materials is highly desirable for the development of novel functional devices. Here we propose that the electronic properties of a free-standing nanomembrane of topological crystalline insulator (TCI) SnTe and Pb$_{1-x}$Sn$_x$(Se,Te) are highly tunable by engineering elastic strain and controlling membrane thickness, resulting in tunable band gap and giant piezoconductivity. Membrane thickness governs the hybridization of topological electronic states on opposite surfaces, while elastic strain can further modulate the hybridization strength by controlling the penetration length of surface states. We propose a frequency-resolved infrared photodetector using force-concentration induced inhomogeneous elastic strain in TCI nanomembrane with spatially varying width. The predicted tunable band gap accompanied by strong spin-textured electronic states will open up new avenues for fabricating piezoresistive devices, thermoelectrics, infrared detectors and energy-efficient electronic and optoelectronic devices based on TCI nanomembrane.

cond-mat.mtrl-sci↗

arXiv2011

Photoelectron properties of DNA and RNA bases from many-body perturbation theory

The photoelectron properties of DNA and RNA bases are studied using many-body perturbation theory within the GW approximation, together with a recently developed Lanczos-chain approach. Calculated vertical ionization potentials, electron affinities, and total density of states are in good agreement with experimental values and photoemission spectra. The convergence benchmark demonstrates the importance of using an optimal polarizability basis in the GW calculations. A detailed analysis of the role of exchange and correlation in both many-body and density-functional theory calculations shows that while self-energy corrections are strongly orbital-dependent, they nevertheless remain almost constant for states that share the same bonding character. Finally, we report on the inverse lifetimes of DNA and RNA bases, that are found to depend linearly on quasi-particle energies for all deep valence states. In general, our G0W0-Lanczos approach provides an efficient yet accurate and fully converged description of quasiparticle properties of five DNA and RNA bases.

cond-mat.mtrl-sci↗

arXiv2009

Single-cluster dynamics for the random-cluster model

We formulate a single-cluster Monte Carlo algorithm for the simulation of the random-cluster model. This algorithm is a generalization of the Wolff single-cluster method for the $q$-state Potts model to non-integer values $q>1$. Its results for static quantities are in a satisfactory agreement with those of the existing Swendsen-Wang-Chayes-Machta (SWCM) algorithm, which involves a full cluster decomposition of random-cluster configurations. We explore the critical dynamics of this algorithm for several two-dimensional Potts and random-cluster models. For integer $q$, the single-cluster algorithm can be reduced to the Wolff algorithm, for which case we find that the autocorrelation functions decay almost purely exponentially, with dynamic exponents $z_{\rm exp} =0.07 (1), 0.521 (7)$, and $1.007 (9)$ for $q=2, 3$, and 4 respectively. For non-integer $q$, the dynamical behavior of the single-cluster algorithm appears to be very dissimilar to that of the SWCM algorithm. For large critical systems, the autocorrelation function displays a range of power-law behavior as a function of time. The dynamic exponents are relatively large. We provide an explanation for this peculiar dynamic behavior.

cond-mat.stat-mech↗

arXiv2006

Geometric properties of two-dimensional O(n) loop configurations

We study the fractal geometry of O($n$) loop configurations in two dimensions by means of scaling and a Monte Carlo method, and compare the results with predictions based on the Coulomb gas technique. The Monte Carlo algorithm is applicable to models with noninteger $n$ and uses local updates. Although these updates typically lead to nonlocal modifications of loop connectivities, the number of operations required per update is only of order one. The Monte Carlo algorithm is applied to the O($n$) model for several values of $n$, including noninteger ones. We thus determine scaling exponents that describe the fractal nature of O($n$) loops at criticality. The results of the numerical analysis agree with the theoretical predictions.

cond-mat.stat-mech↗

arXiv2005

Time-Dependent Density Functional Theory with Ultrasoft Pseudopotential: Real-Time Electron Propagation across Molecular Junction

A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is adopted, under planewave basis. The scheme is validated by calculating the optical absorption spectra for sodium dimer and benzene molecule. As an application of this USPP-TDDFT formalism, we compute the time evolution of a test electron packet at the Fermi energy of the left metallic lead crossing a benzene-(1,4)-dithiolate junction. A transmission probability of 5-7%, corresponding to a conductance of 4.0-5.6muS, is obtained. These results are consistent with complex band structure estimates, and Green's function calculation results at small bias voltages.

cond-mat.mtrl-sci↗

arXiv2005

Critical line of an n-component cubic model

We consider a special case of the n-component cubic model on the square lattice, for which an expansion exists in Ising-like graphs. We construct a transfer matrix and perform a finite-size-scaling analysis to determine the critical points for several values of n. Furthermore we determine several universal quantities, including three critical exponents. For n<2, these results agree well with the theoretical predictions for the critical O(n) branch. This model is also a special case of the ($N_α,N_β$) model of Domany and Riedel. It appears that the self-dual plane of the latter model contains the exactly known critical points of the n=1 and 2 cubic models. For this reason we have checked whether this is also the case for 1<n<2. However, this possibility is excluded by our numerical results.

cond-mat.stat-mech↗

arXiv2004

The triangular Ising model with nearest- and next-nearest-neighbor couplings in a field

We study the Ising model on the triangular lattice with nearest-neighbor couplings $K_{\rm nn}$, next-nearest-neighbor couplings $K_{\rm nnn}>0$, and a magnetic field $H$. This work is done by means of finite-size scaling of numerical results of transfer matrix calculations, and Monte Carlo simulations. We determine the phase diagram and confirm the character of the critical manifolds. The emphasis of this work is on the antiferromagnetic case $K_{\rm nn}<0$, but we also explore the ferromagnetic regime $K_{\rm nn}\ge 0$ for H=0. For $K_{\rm nn}<0$ and H=0 we locate a critical phase presumably covering the whole range $-\infty < K_{\rm nn}<0$. For $K_{\rm nn}<0$, $H\neq 0$ we locate a plane of phase transitions containing a line of tricritical three-state Potts transitions. In the limit $H \to \infty$ this line leads to a tricritical model of hard hexagons with an attractive next-nearest-neighbor potential.

physics.comp-ph↗