arXiv subjects

Shengjun Yuan

Publications and source records attributed to Shengjun Yuan.

At least 73 records · Page 4Linked to original sources

arXiv2019

Strain-tunable magnetic and electronic properties of monolayer CrI3

Two-dimensional CrI3 has attracted much attention as it is reported to be a ferromagnetic semiconductor with the Curie temperature around 45K. By performing first-principles calculations, we find that the magnetic ground state of CrI3 is variable under biaxial strain. Our theoretical investigations show that the ground state of monolayer CrI3 is ferromagnetic under compression, but becomes antiferromagnetic under tension. Particularly, the transition occurs under a feasible in-plane strain around 1.8%. Accompanied by the transition of the magnetic ground state, it undergoes a transition from magnetic-metal to half-metal to half-semiconductor to spin-relevant semiconductor when strain varies from -15% to 10%. We attribute these transitions to the variation of the d-orbitals of Cr atoms and the p-orbitals of I atoms. Generally, we report a series of magnetic and electronic phase transition in strained CrI3, which will help both theoretical and experimental researchers for further understanding of the tunable electronic and magnetic properties of CrI3 and their analogous.

physics.comp-ph↗

arXiv2018

Massively parallel quantum computer simulator, eleven years later

A revised version of the massively parallel simulator of a universal quantum computer, described in this journal eleven years ago, is used to benchmark various gate-based quantum algorithms on some of the most powerful supercomputers that exist today. Adaptive encoding of the wave function reduces the memory requirement by a factor of eight, making it possible to simulate universal quantum computers with up to 48 qubits on the Sunway TaihuLight and on the K computer. The simulator exhibits close-to-ideal weak-scaling behavior on the Sunway TaihuLight,on the K computer, on an IBM Blue Gene/Q, and on Intel Xeon based clusters, implying that the combination of parallelization and hardware can track the exponential scaling due to the increasing number of qubits. Results of executing simple quantum circuits and Shor's factorization algorithm on quantum computers containing up to 48 qubits are presented.

quant-ph↗

arXiv2018

Tuning 2D hyperbolic plasmons in black phosphorus

Black phosphorus presents a very anisotropic crystal structure, making it a potential candidate for hyperbolic plasmonics, characterized by a permittivity tensor where one of the principal components is metallic and the other dielectric. Here we demonstrate that atomically thin black phosphorus can be engineered to be a hyperbolic material operating in a broad range of the electromagnetic spectrum from the entire visible spectrum to ultraviolet. With the introduction of an optical gain, a new hyperbolic region emerges in the infrared. The character of this hyperbolic plasmon depends on the interplay between gain and loss along the two crystalline directions.

cond-mat.mtrl-sci↗

arXiv2018

Tunable Half-Metallicity and Edge Magnetism of H-saturated InSe Nanoribbons

We report on a theoretical study of electronic and magnetic properties of hydrogen-saturated InSe nanoribbons (H-ZISNs). Based on hybrid-functional first-principles calculations, we find that H-ZISNs exhibit tunable half-metallicity and short-range ferromagnetic order. We first show that p-type doping turns narrow H-ZISNs from semimetal to half-metal with spin-polarization along In-terminated edge. This behavior is further analyzed in terms of a two-band tight-binding model, which provides a tractable description of the H-ZISN electronic structure, and serves as a starting point for the determination of magnetic interactions. The dominant exchange interaction determined within the Heisenberg model is found to be ferromagnetic independently of the ribbon width and charge doping. Short-range stability of magnetic order is assessed in terms of the zero-field spin correlation length, which is found to be about 1 nm at liquid nitrogen temperatures. Finally, by calculating spin-dependent transport properties, we find a doping regime in which strongly spin-selective electrical conductivities can be observed. Our findings suggest that H-ZISNs are appealing candidates for the realization of spintronic effects at the nanoscale.

physics.comp-ph↗

arXiv2018

Power-law energy level-spacing distributions in fractals

In this article we investigate the energy spectrum statistics of fractals at the quantum level. We show that the energy-level distribution of a fractal follows a power-law behaviour, if its energy spectrum is a limit set of piece-wise linear functions. We propose that such a behaviour is a general feature of fractals, which can not be described properly by random matrix theory. Several other arguments for the power-law behaviour of the energy level-spacing distributions are proposed.

cond-mat.dis-nn↗

arXiv2018

Electronic structure of monolayer antimonene nanoribbons under out-of-plane and transverse bias

A systematic study of the electronic properties of single layer Sb (antimonene) nanoribbons is presented. By using a 6-orbital tight-binding Hamiltonian, we study the electronic band structure of finite ribbons with zigzag or armchair termination. We show that there is good agreement between ab initio calculations and the tight-binding model. We study how the size of the gap can be controlled by applying an external bias potential. An electric field applied perpendicular to the antimonene layer is found to increase the band gap, while a transverse bias potential leads to a position dependent reduction of the band gap. Both kinds of bias potential break inversion symmetry of the crystal. This, together with the strong intrinsic spin-orbit coupling of antimonene, leads to spin-splitting of the valence band states.

cond-mat.mes-hall↗

arXiv2018

Plasmon Spectrum of Single Layer Antimonene

The collective excitation spectrum of two-dimensional (2D) antimonene is calculated beyond the low energy continuum approximation. The dynamical polarizability is computed using a 6-orbitals tight-binding model that properly accounts for the band structure of antimonene in a broad energy range. Electron-electron interaction is considered within the random phase approximation. The obtained spectrum is rich, containing the standard intra-band 2D plasmon and a set of single inter-band modes. We find that spin-orbit interaction plays a fundamental role in the reconstruction of the excitation spectrum, with the emergence of novel inter-band branches in the continuum that interact with the plasmon.

cond-mat.mes-hall↗

arXiv2018

Tunable electronic and magneto-optical properties of monolayer arsenene from GW approximation to large-scale tight-binding simulations

Monolayers of group VA elements have attracted great attention with the rising of black phosphorus. Here, we derive a simple tight-binding model for monolayer grey arsenic, referred as arsenene (ML-As), based on the first-principles calculations within the partially self-consistent GW0 approach. The resulting band structure derived from the six p-like orbitals coincides with the quasi-particle energy from GW0 calculations with a high accuracy. In the presence of a perpendicular magnetic field, ML-As exhibits two sets of Landau levels linear with respect to the magnetic field and level index. Our numerical calculation of the optical conductivity reveals that the obtained optical gap is very close to the GW0 value and can be effectively tuned by external magnetic field. Thus, our proposed TB model can be used for further large-scale simulations of the electronic, optical and transport properties of ML-As.

cond-mat.mtrl-sci↗

arXiv2018

Effective lattice Hamiltonian for monolayer tin disulphide: tailoring electronic structure with electric and magnetic fields

The electronic properties of monolayer tin dulsulphide (ML-SnS2), a recently synthesized metal dichalcogenide, are studied by a combination of first-principles calculations and tight-binding (TB) approximation. An effective lattice Hamiltonian based on six hybrid sp-like orbitals with trigonal rotation symmetry are proposed to calculate the band structure and density of states for ML-SnS2, which demonstrates good quantitative agreement with relativistic density functional theory calculations in a wide energy range. We show that the proposed TB model can be easily applied to the case of an external electric field, yielding results consistent with those obtained from full Hamiltonian results. In the presence of a perpendicular magnetic field, highly degenerate equidistant Landau levels are obtained, showing typical two-dimensional electron gas behavior. Thus, the proposed TB model provides a simple new way in describing novel properties in ML-SnS2.

physics.comp-ph↗

arXiv2018

Electronic and mechanical properties of few-layer borophene

We report first principle calculations of electronic and mechanical properties of few-layer borophene with the inclusion of interlayer van der Waals (vdW) interaction. The anisotropic metallic behaviors are preserved from monolayer to few-layer structures. The energy splitting of bilayer borophene at $Γ$ point near the Fermi level is about 1.7 eV, much larger than the values (0.5--1 eV) of other layered semiconductors, indicating much stronger vdW interactions in metallic layered borophene. In particular, the critical strains are enhanced by increasing the number of layers, leading to much more flexibility than that of monolayer structure. On the one hand, because of the buckled atomic structures, the out-of-plane negative Poisson's ratios are preserved as the layer-number increases. On the other hand, we find that the in-plane negative Poisson's ratios disappear in layered borophene, which is very different from puckered black phosphorus. The negative Poisson's ratio will recover if we enlarge the interlayer distance to 6.3 $\mboxÅ$, indicating that the physical origin behind the change of Poisson's ratios is the strong interlayer vdW interactions in layered borophene.

cond-mat.mtrl-sci↗

arXiv2018

Plasmon confinement in fractal quantum systems

Recent progress in the fabrication of materials has made it possible to create arbitrary non-periodic two-dimensional structures in the quantum plasmon regime. This paves the way for exploring the plasmonic properties of electron gases in complex geometries such as fractals. In this work, we study the plasmonic properties of Sierpinski carpets and gaskets, two prototypical fractals with different ramification, by fully calculating their dielectric functions. We show that the Sierpinski carpet has a dispersion comparable to a square lattice, but the Sierpinski gasket features highly localized plasmon modes with a flat dispersion. This strong plasmon confinement in finitely ramified fractals can provide a novel setting for manipulating light at the quantum scale.

cond-mat.mes-hall↗

arXiv2017

Optical conductivity of a quantum electron gas in a Sierpinski carpet

Recent advances in nanofabrication methods have made it possible to create complex two-dimensional artificial structures, such as fractals, where electrons can be confined. The optoelectronic and plasmonic properties of these exotic quantum electron systems are largely unexplored. In this article, we calculate the optical conductivity of a two-dimensional electron gas in a Sierpinski carpet (SC). The SC is a paradigmatic fractal that can be fabricated in a planar solid-state matrix by means of an iterative procedure. We show that the optical conductivity as a function of frequency (i.e. the optical spectrum) converges, at finite temperature, as a function of the fractal iteration. The calculated optical spectrum features sharp peaks at frequencies determined by the smallest geometric details at a given fractal iteration. Each peak is due to excitations within sets of electronic state-pairs, whose wave functions are characterized by quantum confinement in the SC at specific length scales, related to the frequency of the peak.

cond-mat.mes-hall↗

arXiv2017

Hyperhoneycomb boron nitride with anisotropic mechanical, electronic and optical properties

Boron nitride structures have excellent thermal and chemical stabilities. Based on state-of-art theoretical calculations, we propose a wide gap semiconducting BN crystal with a three-dimensional hyperhoneycomb structure (Hp-BN), which is both mechanically and thermodynamically stable. Our calculated results show that Hp-BN has a higher bulk modulus and a smaller energy gap as compared to c-BN. Moreover, due to the unique bonding structure, Hp-BN exhibits anisotropic electronic and optical properties. It has great adsorption in the ultraviolet region, but it is highly transparent in the visible and infrared region, suggesting that the Hp-BN crystal could have potential applications in electronic and optical devices.

cond-mat.mtrl-sci↗

arXiv2017

Spatially resolved electronic structure of twisted graphene

We have used scanning tunneling microscopy and spectroscopy to resolve the spatial variation of the density of states of twisted graphene layers on top of a highly oriented pyrolytic graphite substrate. Owing to the twist a moire pattern develops with a periodicity that is substantially larger than the periodicity of a single layer graphene. The twisted graphene layer has electronic properties that are distinctly different from that of a single layer graphene due to the nonzero interlayer coupling. For small twist angles (about 1-3.5 degree) the integrated differential conductivity spectrum exhibits two well-defined Van Hove singularities. Spatial maps of the differential conductivity that are recorded at energies near the Fermi level exhibit a honeycomb structure that is comprised of two inequivalent hexagonal sub-lattices. For energies |E-E_F|>0.3 eV the hexagonal structure in the differential conductivity maps vanishes. We have performed tight-binding calculations of the twisted graphene system using the propagation method, in which a third graphene layer is added to mimic the substrate. This third layer lowers the symmetry and explains the development of the two hexagonal sub-lattices in the moire pattern. Our experimental results are in excellent agreement with the tight-binding calculations.

cond-mat.mes-hall↗

arXiv2017

Effect of moiré superlattice reconstruction in the electronic excitation spectrum of graphene-metal heterostructures

We have studied the electronic excitation spectrum in periodically rippled graphene on Ru(0001) and flat, commensurate graphene on Ni(111) by means of high-resolution electron energy loss spectroscopy and a combination of density functional theory and tight-binding approaches. We show that the periodic moiré superlattice originated by the lattice mismatch in graphene/Ru(0001) induces the emergence of an extra mode, which is not present in graphene/Ni(111). Contrary to the ordinary intra-band plasmon of doped graphene, the extra mode is robust in charge-neutral graphene/metal contacts, having its origin in electron-hole inter-band transitions between van Hove singularities that emerge in the reconstructed band structure, due to the moiré pattern superlattice.

cond-mat.mes-hall↗

arXiv2016

Quantum Hall effect and semiconductor to semimetal transition in biased black phosphorus

We study the quantum Hall effect of 2D electron gas in black phosphorus in the presence of perpendicular electric and magnetic fields. In the absence of a bias voltage, the external magnetic field leads to a quantization of the energy spectrum into equidistant Landau levels, with different cyclotron frequencies for the electron and hole bands. The applied voltage reduces the band gap, and eventually a semiconductor to semimetal transition takes place. This nontrivial phase is characterized by the emergence of a pair of Dirac points in the spectrum. As a consequence, the Landau levels are not equidistant anymore, but follow the $\varepsilon_n\propto \sqrt{nB}$ characteristic of Dirac crystals as graphene. By using the Kubo-Bastin formula in the context of the kernel polynomial method, we compute the Hall conductivity of the system. We obtain a $σ_{xy}\propto 2n$ quantization of the Hall conductivity in the gapped phase (standard quantum Hall effect regime), and a $σ_{xy}\propto 4(n+1/2)$ quantization in the semimetalic phase, characteristic of Dirac systems with non-trivial topology.

cond-mat.mes-hall↗

arXiv2015

Toward a realistic description of multilayer black phosphorus: from $GW$ approximation to large-scale tight-binding simulations

We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent $GW_0$ approach, where the screened Coulomb interaction $W_0$ is calculated within the random phase approximation on the basis of density functional theory. We thoroughly validate the model by performing a series of benchmark calculations, and determine the limits of its applicability. The application of the model to the calculations of electronic and optical properties of multilayer BP demonstrates good quantitative agreement with \emph{ab initio} results in a wide energy range. We also show that the proposed model can be easily extended for the case of external fields, yielding the results consistent with those obtained from first principles. The model is expected to be suitable for a variety of realistic problems related to the electronic properties of multilayer BP including different kinds of disorder, external fields, and many-body effects.

cond-mat.mtrl-sci↗

arXiv2015

Screening and plasmons in pure and disordered single- and bilayer black phosphorus

We study collective plasmon excitations and screening of disordered single- and bilayer black phosphorus beyond the low energy continuum approximation. The dynamical polarizability of phosphorene is computed using a tight-binding model that properly accounts for the band structure in a wide energy range. Electron-electron interaction is considered within the Random Phase Approximation. Damping of the plasmon modes due to different kinds of disorder, such as resonant scatterers and long-range disorder potentials, is analyzed. We further show that an electric field applied perpendicular to bilayer phosphorene can be used to tune the dispersion of the plasmon modes. For sufficiently large electric field, the bilayer BP enters in a topological phase with a characteristic plasmon spectrum, which is gaped in the armchair direction.

cond-mat.mes-hall↗