arXiv subjects

Shengyuan A. Yang

Publications and source records attributed to Shengyuan A. Yang.

At least 181 records · Page 10Linked to original sources

arXiv2019

Two-dimensional honeycomb borophene oxide: Strong anisotropy and nodal loop transformation

The search for topological semimetals is mainly focused on heavy-element compounds as following the footsteps of previous research on topological insulators, with less attention on light-element materials. However, the negligible spin orbit coupling with light elements may turn out to be beneficial for realizing topological band features.Here, using first-principles calculations, we propose a new two-dimensional light-element material-the honeycomb borophene oxide (h-B2O), which has nontrivial topological properties.The proposed structure is based on the recently synthesized honeycomb borophene on Al (111) substrate [Sci. Bull. 63, 282 (2018)]. The h-B2O monolayer is completely flat, unlike the oxides of graphene or silicene. We systematically investigate the structural properties of h-B2O, and find that it has very good stability and exhibits significant mechanical anisotropy. Interestingly, the electronic band structure of h-B2O hosts a nodal loop centered around the Y point in the Brillouin zone, protected by the mirror symmetry. Furthermore, under moderate lattice strain, the single nodal loop can be transformed into two loops, each penetrating through the Brillouin zone. The loops before and after the transition are characterized by different Z*Z topological indices. Our work not only predicts a new two-dimensional material with interesting physical properties, but also offers an alternative approach to search for new topological phases in 2D light-element systems.

cond-mat.mtrl-sci↗

arXiv2019

Anomalous spatial shifts in interface electronic scattering

The anomalous spatial shifts at interface scattering, first studied in geometric optics, recently found their counterparts in the electronic context. It was shown that both longitudinal and transverse shifts, analogous to the Goos-Hanchen and Imbert-Fedorov effects in optics, can exist when electrons are scattered at a junction interface. More interestingly, the shifts are also discovered in the process of Andreev reflection at a normal/superconductor interface. Particularly, for the case with unconventional superconductors, it was discovered that the transverse shift can arise solely from the superconducting pair potential and exhibit characteristic features depending on the pairing. Here, we briefly review the recent works in this field, with an emphasis on the physical picture and theoretical understanding.

cond-mat.mes-hall↗

arXiv2018

Three-dimensional quantum Hall effect and metal-insulator transition in ZrTe5

Symmetry, dimensionality, and interaction are crucial ingredients for phase transitions and quantum states of matter. As a prominent example, the integer quantum Hall effect (QHE) represents a topological phase generally regarded as characteristic for two-dimensional (2D) electronic systems, and its many aspects can be understood without invoking electron-electron interaction. The intriguing possibility of generalizing QHE to three-dimensional (3D) systems was proposed decades ago, yet it remains elusive experimentally. Here, we report clear experimental evidence for the 3D QHE observed in bulk ZrTe5 crystals. Owing to the extremely high sample quality, the extreme quantum limit with only the lowest Landau level occupied can be achieved by an applied magnetic field as low as 1.5 T. Remarkably, in this regime, we observe a dissipationless longitudinal resistivity rho_xx=0 accompanied with a well-developed Hall resistivity plateau rho_xy=(1\pm0.1) h/e^2 (λ_(F,z)/2), where λ_(F,z) is the Fermi wavelength along the field direction (z axis). This striking result strongly suggests a Fermi surface instability driven by the enhanced interaction effects in the extreme quantum limit. In addition, with further increasing magnetic field, both rho_xx and rho_xy increase dramatically and display an interesting metal-insulator transition, representing another magnetic field driven quantum phase transition. Our findings not only unambiguously reveal a novel quantum state of matter resulting from an intricate interplay among dimensionality, interaction, and symmetry breaking, but also provide a promising platform for further exploration of more exotic quantum phases and transitions in 3D systems.

cond-mat.mtrl-sci↗

arXiv2018

Transverse shift in crossed Andreev reflection

Crossed Andreev reflection (CAR) is an intriguing effect that occurs in a normal-superconductor-normal junction. In CAR, an incoming electron from one terminal is coherently scattered as an outgoing hole into the other terminal. Here, we reveal that there exists a transverse spatial shift in CAR, i.e., the plane of CAR for the outgoing hole may have a sizable transverse shift from the plane of incidence for the incoming electron. We explicitly demonstrate the effect in a model system based on Weyl semimetals. We further show that the effect is quite general and exists when the terminals have sizable spin-orbit coupling. In addition, we find that the corresponding shift in the elastic cotunneling process shows different behaviors, and it vanishes when the two terminals are identical. Based on these findings, we suggest possible experimental setups for detecting the effect, which may also offer an alternative method for probing CAR.

cond-mat.mes-hall↗

arXiv2018

Weyl-loop half metal in Li$_3$(FeO$_3$)$_2$

Nodal-line metals and semimetals, as interesting topological states of matter, have been mostly studied in nonmagnetic materials. Here, based on first-principles calculations and symmetry analysis, we predict that fully spin-polarized Weyl loops can be realized in the half metal state for the three-dimensional material Li$_3$(FeO$_3$)$_2$. We show that this material has a ferromagnetic ground state, and it is a half metal with only a single spin channel present near the Fermi level. The spin-up bands form two separate Weyl loops close to the Fermi level, which arise from band inversions and are protected by the glide mirror symmetry. One loop is of type-I, whereas the other loop is of hybrid type. Corresponding to these two loops in the bulk, on the (100) surface, there exist two fully spin-polarized drumheads of surface states within the surface projections of the loops. The effects of the electron correlation and the spin-orbit coupling, as well as the possible hourglass Weyl chains in the nonmagnetic state have been discussed. The realization of fully spin-polarized Weyl-loop fermions in the bulk and drumhead fermions on the surface for a half metal may generate promising applications in spintronics.

cond-mat.mtrl-sci↗

arXiv2018

Germagraphene as promising anode material for Lithium-ion batteries predicted from first-principles calculations

Finding electrode materials with high capacity is a key challenge for developing Lithium-ion batteries (LIBs). Graphene was once expected to be a promising candidate, but it turns out to be too inert to interact with Li. Here, by using the first-principles calculations, we predict that Germanium doped graphene, termed as Germagraphene which has been achieved in recent experiment, is a promising LIB anode material. We find that at the optimal Ge concentration, which corresponds to the chemical formula C17Ge, the specific capacity for Germagraphene can be as high as 1734 mAh/g, over four times larger than graphite. We show that the material is conductive before and after Li adsorption. We also investigate the diffusion process of Li on Germagraphene, and find that the diffusion barrier is low (~0.151 eV), implying fast Li diffusion. The calculated average intercalation potential is very low (~0.03 V), which is beneficial for increasing the working voltage for the full-cells. In addition, during the process of Li intercalation, the lattice change for the material is quite small (~0.48%), implying good cycle performance. These results suggest that Germagraphene could be a promising high-capacity anode material for LIBs.

cond-mat.mtrl-sci↗

arXiv2018

Quadratic contact point semimetal: Theory and material realization

Most electronic properties of metals are determined solely by the low-energy states around the Fermi level, and for topological metals/semimetals, these low-energy states become distinct because of their unusual energy dispersion and emergent pseudospin degree of freedom. Here, we propose a class of materials which are termed as quadratic contact point (QCP) semimetals. In these materials, the conduction and valence bands contact at isolated points in the Brillouin zone, around which the band dispersions are quadratic along all three directions. We show that in the absence/presence of spin-orbit coupling, there may exist triply/quadruply-degenerate QCPs that are protected by the crystalline symmetry. We construct effective models to characterize the low-energy fermions near these QCPs. Under strong magnetic field, unlike the usual 3D electron gas, there appear unconventional features in the Landau spectrum. The QCP semimetal phase is adjacent to a variety of topological phases. For example, by breaking symmetries via Zeeman field or lattice strain, it can be transformed into a Weyl semimetal with Weyl and double Weyl points, a Z2 topological insulator/metal, or a Dirac semimetal. Via first-principles calculations, we identify realistic materials Cu2Se and RhAs3 as candidates for QCP semimetals.

cond-mat.mtrl-sci↗

arXiv2018

Unconventional pairing induced anomalous transverse shift in Andreev reflection

Superconductors with unconventional pairings have been a fascinating subject of research, for which a central issue is to explore effects that can be used to characterize the pairing. The process of Andreev reflection--the reflection of an electron as a hole at a normal-mental-superconductor interface by transferring a Cooper pair into the superconductor--offers a basic mechanism to probe the pairing through transport. Here we predict that in Andreev reflection from unconventional superconductors, the reflected hole acquires an anomalous spatial shift normal to the plane of incidence, arising from the unconventional pairing. The transverse shift is sensitive to the superconducting gap structure, exhibiting characteristic features for each pairing type, and can be detected as voltage signals. Our work not only unveils a fundamentally new effect but also suggests a powerful new technique capable of probing the structure of unconventional pairings.

cond-mat.mes-hall↗

arXiv2018

Topological bosonic states on ribbons of honeycomb lattice

The topological properties of hardcore bosons on ribbons of honeycomb lattice are studied using quantum Monte Carlo simulations. We map out a rich phase diagram with the superfluid and insulator phases at various fillings. Particularly, it is revealed that the insulator state at half filling is a topological bosonic state, which is characterized by a nontrivial Berry phase and a pair of edge states. We provide intuitive picture to understand this topological bosonic insulator state by showing that it can be adiabatically mapped to a topological fermionic model. It is also shown that the topological edge states are robust against weak interactions beyond the hardcore repulsion. Our results can be simulated by using bosonic cold atoms trapped in designed optical lattices.

cond-mat.str-el↗

arXiv2018

Quadratic and Cubic Nodal Lines Stabilized by Crystalline Symmetry

In electronic band structures, nodal lines may arise when two (or more) bands contact and form a one-dimensional manifold of degeneracy in the Brillouin zone. Around a nodal line, the dispersion for the energy difference between the bands is typically linear in any plane transverse to the line. Here, we perform an exhaustive search over all 230 space groups for nodal lines with higher-order dispersions that can be stabilized by crystalline symmetry in solid state systems with spin-orbit coupling and time reversal symmetry. We find that besides conventional linear nodal lines, only lines with quadratic or cubic dispersions are possible, for which the allowed degeneracy cannot be larger than two. We derive effective Hamiltonians to characterize the novel low-energy fermionic excitations for the quadratic and cubic nodal lines, and explicitly construct minimal lattice models to further demonstrate their existence. Their signatures can manifest in a variety of physical properties such as the (joint) density of states, magneto-response, transport behavior, and topological surface states. Using ab-initio calculations, we also identify possible material candidates that realize these exotic nodal lines.

cond-mat.mes-hall↗

arXiv2018

Three-dimensional honeycomb carbon: Junction line distortion and novel emergent fermions

Carbon enjoys a vast number of allotropic forms, each possessing unique properties determined by the lattice structures and bonding characters. Here, based on first-principles calculations, we propose a new three-dimensional carbon allotrope--hC28. We show that hC28 possesses exceptional energetic, dynamical, thermal, and mechanical stability. It is energetically more stable than most other synthesized or proposed carbon allotropes. The material has a relatively small bulk modulus, but is thermally stable at temperatures as high as 2000 K. The structural, mechanical, x-ray diffraction, and electronic properties are systematically investigated. Particularly, we show that its low-energy band structure hosts multiple unconventional emergent fermions, including the quadratic-contact-point fermions, the birefringent Dirac fermions, and the triple-point fermions. We construct effective models to characterize each kind of fermions. Our work not only discovers a new carbon allotropic form, it also reveals remarkable mechanical and electronic properties for this new material, which may pave the way towards both fundamental studies as well as practical applications.

physics.comp-ph↗

arXiv2018

Almost ideal nodal-loop semimetal in monoclinic CuTeO$_3$ material

Nodal-loop semimetals are materials in which the conduction and valence bands cross on a one-dimensional loop in the reciprocal space. For the nodal-loop character to manifest in physical properties, it is desired that the loop is close to the Fermi level, relatively flat in energy, simple in its shape, and not coexisting with other extraneous bands. Here, based on the first-principles calculations, we show that the monoclinic CuTeO$_3$ is a realistic nodal-loop semimetal that satisfies all these requirements. The material features only a single nodal loop around the Fermi level, protected by either of the two independent symmetries: the $\mathcal{PT}$ symmetry and the glide mirror symmetry. The size of the loop can be effectively tuned by strain, and the loop can even be annihilated under stain, making a topological phase transition to a trivial insulator phase. Including the spin-orbit coupling opens a tiny gap at the loop, and the system becomes a $\mathbb{Z}_2$ topological semimetal with a nontrivial bulk $\mathbb{Z}_2$ invariant but no global bandgap. The corresponding topological surface states have been identified. We also construct a low-energy effective model to describe the nodal loop and the effect of spin-orbit coupling.

cond-mat.mtrl-sci↗

arXiv2018

Monolayer Mg$_{2}$C: Negative Poisson's ratio and unconventional 2D emergent fermions

Novel two-dimensional (2D) emergent fermions and negative Poisson's ratio in 2D materials are fascinating subjects of research. Here, based on first-principles calculations and theoretical analysis, we predict that the hexacoordinated Mg$_{2}$C monolayer hosts both exotic properties. We analyze its phonon spectrum, reveal the Raman active modes, and show that it has small in-plane stiffness constants. Particularly, under the tensile strain in the zigzag direction, the Mg$_{2}$C monolayer shows an intrinsic negative Poisson's ratio $\sim -0.023$, stemming from its unique puckered hinge structure. The material is metallic at its equilibrium state. A moderate biaxial strain can induce a metal-semimetal-semiconductor phase transition, during which several novel types of 2D fermions emerge, including the anisotropic Dirac fermions around 12 tilted Dirac points in the metallic phase, the $2$D double Weyl fermions in the semimetal phase where the conduction and valence bands touch quadratically at a single Fermi point, and the 2D pseudospin-1 fermions at the critical point of the semimetal-semiconductor phase transition where three bands cross at a single point on the Fermi level. In addition, uniaxial strains along the high-symmetry directions break the three-fold rotational symmetry and reduce the number of Dirac points. Interestingly, it also generates 2D type-II Dirac points. We construct effective models to characterize the properties of these novel fermions. Our result reveals Mg$_{2}$C monolayer as an intriguing platform for the study of novel 2D fermions, and also suggests its great potential for nanoscale device applications.

cond-mat.mes-hall↗

arXiv2018

Nodal Loop and Nodal Surface States in Ti3Al Family Materials

Topological metals and semimetals are new states of matter which attract great interest in current research. Here, based on first-principles calculations and symmetry analysis, we propose that the family of titanium-based compounds Ti3X (X=Al, Ga, Sn, Pb) are unexplored topological semimetals. These materials feature the coexistence of a nodal loop and a nodal surface in their low-energy band structure. Taking Ti3Al as an example, we show that the material has an almost ideal nodal loop in the sense that the loop is close to the Fermi level and it is nearly flat in energy with energy variation <0.25 meV. The loop is protected by either one of the two independent symmetries: the combined spacetime inversion symmetry and the mirror reflection symmetry. The nodal surface at the k_z=πplane is guaranteed by the nonsymmorphic screw rotational symmetry and the time reversal symmetry. We discuss the effect of spin-orbit coupling and construct an effective model for describing the nodal loop. Our findings indicate that the Ti3Al family compounds can serve as an excellent material platform for studying new topological phases and particularly the interplay between nodal-loop and nodal-surface fermions.

cond-mat.mtrl-sci↗

arXiv2018

Nonsymmorphic cubic Dirac point and crossed nodal rings across the ferroelectric phase transition in LiOsO$_3$

Crystalline symmetries can generate exotic band-crossing features, which can lead to unconventional fermionic excitations with interesting physical properties. We show how a cubic Dirac point---a four-fold-degenerate band-crossing point with cubic dispersion in a plane and a linear dispersion in the third direction---can be stabilized through the presence of a nonsymmorphic glide mirror symmetry in the space group of the crystal. Notably, the cubic Dirac point in our case appears on a threefold axis, even though it has been believed previously that such a point can only appear on a sixfold axis. We show that a cubic Dirac point involving a threefold axis can be realized close to the Fermi level in the non-ferroelectric phase of LiOsO$_3$. Upon lowering temperature, LiOsO$_3$ has been shown experimentally to undergo a structural phase transition from the non-ferroelectric phase to the ferroelectric phase with spontaneously broken inversion symmetry. Remarkably, we find that the broken symmetry transforms the cubic Dirac point into three mutually-crossed nodal rings. There also exist several linear Dirac points in the low-energy band structure of LiOsO$_3$, each of which is transformed into a single nodal ring across the phase transition.

cond-mat.mtrl-sci↗

arXiv2018

Tunable ferroelectricity and anisotropic electric transport in monolayer $β$-GeSe

Low-dimensional ferroelectricity has attracted tremendous attention due to its huge potential in device applications. Here, based on first-principles calculations, we predict the existence of spontaneous in-plane electrical polarization and ferroelectricity in monolayer $β$-GeSe, a polymorph of GeSe with a boat conformation newly synthesized in experiment. The magnitude of the polarization is about $0.16$ nC/m, which is comparable to that of monolayer SnTe studied in recent experiment, and the intrinsic Curie temperature is estimated to be above 200 K. Interestingly, owing to its puckered structure, the physical properties of $β$-GeSe can be easily controlled by strain. The Curie temperature can be raised above room temperature by applying a ($\sim 1\%$) tensile strain, and the magnitude of polarization can be largely increased by strains in either armchair or zigzag directions. Furthermore, we find that for the case with electron doping, applying strain can readily tune the anisotropic electric transport with the preferred conducting direction rotated by $90^\circ$, which is connected with a strain-induced Lifshitz transition. The ratio between the effective masses along the two in-plane directions can undergo a dramatic change of two orders of magnitude even by a 2% strain. Our result reveals monolayer $β$-GeSe as a promising platform for exploring ferroelectricity in two-dimensions and for nanoscale mechano-electronic device applications.

cond-mat.mtrl-sci↗

arXiv2018

Goos-Hänchen-like shifts at metal/superconductor interface

At a normal-metal/superconductor interface, an incident electron from the normal-metal (N) side can be normally reflected as an electron or Andreev reflected as a hole. We show that pronounced lateral shifts along the interface between the incident and the reflected quasiparticles can happen in both reflection processes, which are analogous to the Goos-Hänchen effect in optics. Two concrete model systems are considered. For the simplest model in which the N side is of the two-dimensional electron gas, we find that while the shift in Andreev reflection stays positive, the shift in normal reflection can be made either positive or negative, depending on the excitation energy. For the second model with the N side taken by graphene, the shift in Andreev reflection can also be made negative, and the shifts have rich behavior due to the additional sublattice pseudospin degree of freedom. We show that the shift strongly modifies the dispersion for the confined waveguide modes in an SNS structure. We also suggest a possible experimental setup for detecting the shift.

cond-mat.mes-hall↗

arXiv2018

Hybrid Structures and Strain-Tunable Electronic Properties of Carbon Nanothreads

The newly synthesized ultrathin carbon nanothreads have drawn great attention from the carbon community. Here, based on first-principles calculations, we investigate the electronic properties of carbon nanothreads under the influence of two important factors: the Stone-Wales (SW) type defect and the lattice strain. The SW defect is intrinsic to the polymer-I structure of the nanothreads and is a building block for the general hybrid structures. We find that the bandgap of the nanothreads can be tuned by the concentration of SW defects in a wide range of $3.92 \sim 4.82$ eV, interpolating between the bandgaps of $sp^{3}$-(3,0) structure and the polymer-I structure. Under strain, the bandgaps of all the structures, including the hybrid ones, show a nonmonotonic variation: the bandgap first increases with strain, then drops at large strain above 10%. The gap size can be effectively tuned by strain in a wide range ($>0.5$ eV). Interestingly, for $sp^{3}$-(3,0) structure, a switch of band ordering occurs under strain at the valence band maximum, and for the polymer-I structure, an indirect-to-direct-bandgap transition occurs at about 8% strain. The result also indicates that the presence of SW defects tends to stabilize the bandgap size against strain. Our findings suggest the great potential of structure- and strain-engineered carbon nanothreads in optoelectronic and photoelectrochemical applications as well as stress sensors.

cond-mat.mtrl-sci↗