arXiv subjects

Zhen-Gang Zhu

Publications and source records attributed to Zhen-Gang Zhu.

At least 37 records · Page 2Linked to original sources

arXiv2022

Symmetry Dictionary on Charge and Spin Nonlinear Responses for All Magnetic Point Groups with Nontrivial Topological Nature

Recently, charge or spin nonlinear transport with nontrivial topological properties in crystal materials has attracted much attention. In this paper, we perform a comprehensive symmetry analysis for all 122 magnetic point groups (MPGs) and provide a useful dictionary for charge and spin nonlinear transport from Berry curvature dipole, Berry connection polarization and Drude term with nontrivial topological nature. The results are obtained by making a full symmetry investigation on matrix representations of six nonlinear response tensors. We further identify every MPG that can accommodate two or three of the nonlinear tensors. The present work gives a solid theoretical basis for overall understanding the second-order nonlinear responses in realistic materials.

cond-mat.mes-hall↗

arXiv2021

Strong intervalley correlation induced a magnetic order transition in monolayer $\text{MoS}_{2}$

In this work, we study a model for monolayer molybdenum disulfide with including the intravalley and intervalley electron-electron interaction. We solve the model at a self-consistent mean-field level and get three solutions $L_{0}$, $L_{+}$ and $L_{-}$. As for $L_{0}$, the spin polarizations are opposite at $\textbf{K}$ and $\textbf{K}^{\prime}$ valley and the total magnetization is zero. $L_{\pm}$ describe two degenerate spin-polarized states, and the directions of polarization are opposite for the states of $L_{+}$ and $L_{-}$. Based on these results, the ground state can be deduced to be spin polarized in domains in which their particular states can be randomly described by $L_{+}$ or $L_{-}$. Therefore, a zero net magnetization is induced for zero external magnetic field $\mathbf{B}$, but a global ferromagnetic ground state for a nonzero $\mathbf{B}$. We estimate the size of domains as several nanometers. As the increase of the chemical potential, the ground state changes between $L_{0}$ and $L_{\pm}$, indicating first order phase transitions at the borders, which is coincident with the observation of photoluminescence experiments in the absence of the external magnetic field [J. G. Roch $\it{et}$ $\it{al.}$, Phys. Rev. Lett. ${\bf 124}$, 187602 (2020)].

cond-mat.str-el↗

arXiv2021

Theory of Nonlinear Response for Charge and Spin Currents

The nonlinear Hall effect, which is the second-order harmonic charge Hall effect from the Berry curvature dipole in momentum space, has received much attention recently. As the responses to higher harmonics of the driving ac electric field are prominent and measurable, we develop a general nonlinear theory by taking the charge and spin currents as well as the longitudinal and transverse effects into account. We introduce the expansion order of the electric field and Berry curvature multipole moment, where the Berry curvature dipole is a particular one manifesting itself at the second harmonic order and the second expansion order of the electric field. There are four cases with conserving or breaking the time-reversal symmetry (TRS) and inversion symmetry (IS). We find a specific ``selection rule" that only longitudinal odd harmonic order charge currents exist for conserving both the TRS and IS, and with breaking both symmetries, all harmonic order charge and spin currents are nonzero. With conserving TRS and breaking IS, the charge Hall current exists at even harmonic order, and the longitudinal charge current occurs at odd harmonic order. Only the longitudinal spin current survives at even harmonic order. With breaking TRS and conserving IS, only odd harmonic order charge and spin currents can appear. Moreover, we observe that every harmonic order current contains a series of infinite-order expansion of the electric field. We further show that the Berry curvature dipole and quadrupole can be determined by measuring the second and fourth harmonic order currents in experiments. This may open a way to explore the higher responses of an ac driving system.

cond-mat.mtrl-sci↗

arXiv2021

Fundamental Distinction between Intrinsic and Extrinsic Nonlinear Thermal Hall Effects

We theoretically investigated the fundamental distinction between intrinsic and extrinsic nonlinear thermal Hall effect in the presence of disorder at the second-order response to the temperature gradient in terms of the semi-classical Boltzmann equation. We found that, at low temperatures, the intrinsic contribution of the nonlinear thermal Hall conductivity is proportional to the square of temperature, whereas the extrinsic contributions (side-jump and skew-scattering) are independent of temperature. This distinct dependency on temperature provide a new approach to readily distinguish the intrinsic and extrinsic contributions. Specifically, we analysed the nonlinear thermal Hall effect for a tilted two-dimensional massive Dirac material. In particular, we showed that when the Fermi energy is located at the Dirac point, the signal is solely from the intrinsic mechanism; when the Fermi energy is higher, the extrinsic contributions are dominant, which are uncovered to be two to three orders of magnitude larger than the intrinsic contribution.

cond-mat.mtrl-sci↗

arXiv2021

High-Efficient ab initio Bayesian Active Learning Method and Applications in Prediction of Two-dimensional Functional Materials

Beyond the conventional trial-and-error method, machine learning offers a great opportunity to accelerate the discovery of functional materials, but still often suffers from difficulties such as limited materials data and unbalanced distribution of target property. Here, we propose the ab initio Bayesian active learning method that combines active learning and high-throughput ab initio calculations to accelerate prediction of desired functional materials with the ultrahigh efficiency and accuracy. We apply it as an instance to a large family (3,119) of two-dimensional hexagonal binary compounds with unbalanced materials property, and accurately screen out the materials with maximal electric polarization and proper photovoltaic band gaps, respectively, whereas the computational costs are significantly reduced by only calculating a few tenths of possible candidates in comparison to the random search. This approach shows enormous advantages for the cases with unbalanced distributions of target property. It can be readily applied to seek for a broad range of advanced materials.

cond-mat.mtrl-sci↗

arXiv2021

The atlas of ferroicity in two dimensional MGeX3 family: room-temperature ferromagnetic half metals and unexpected ferroelectricity and ferroelasticity

Two-dimensional (2D) ferromagnetic and ferroelectric materials attract unprecedented attention due to the spontaneous-symmetry-breaking induced novel properties and multifarious potential applications. Here we systematically investigate a large family (148) of 2D MGeX3 (M = metal elements, X = O/S/Se/Te) by means of the high-throughput first-principles calculations, and focus on their possible ferroic properties including ferromagnetism, ferroelectricity, and ferroelasticity. We discover eight stable 2D ferromagnets including five semiconductors and three half-metals, 21 2D antiferromagnets, and 11 stable 2D ferroelectric semiconductors including two multiferroic materials. Particularly, MnGeSe3 and MnGeTe3 are predicted to be room-temperature 2D ferromagnetic half metals with Tc of 490 and 308 K, respectively. It is probably for the first time that ferroelectricity is uncovered in 2D MGeX3 family, which derives from the spontaneous symmetry breaking induced by unexpected displacements of Ge-Ge atomic pairs, and we also reveal that the electric polarizations are in proportion to the ratio of electronegativity of X and M atoms, and IVB group metal elements are highly favored for 2D ferroelectricity. Magnetic tunnel junction and water-splitting photocatalyst based on 2D ferroic MGeX3 are proposed as examples of wide potential applications. The atlas of ferroicity in 2D MGeX3 materials will spur great interest in experimental studies and would lead to diverse applications.

cond-mat.mtrl-sci↗

arXiv2020

Hexagonal Warping Induced Nonlinear Planar Nernst Effect in Nonmagnetic Topological Insulators

We propose theoretically a new effect, i.e. nonlinear planar Nernst effect (NPNE), in nonmagnetic topological insulator (TI) Bi2Te3 in the presence of an in-plane magnetic field. We find that the Nernst current scales quadratically with temperature gradient but linearly with magnetic field and exhibits a cosine dependence of the orientation of the magnetic field with respect to the direction of the temperature gradient. The NPNE has a quantum origin arising from the conversion of a nonlinear transverse spin current to a charge current due to a joint result of hexagonal warping effect, spin-momentum locking, and the time-reversal symmetry breaking induced by the magnetic field.

cond-mat.mes-hall↗

arXiv2019

Unidirectional Seebeck effect in magnetic topological insulators

We theoretically investigate the temperature gradient-dependent or unidirectional Seebeck effect (USE) in a magnetic/ nonmagnetic topological insulator (TI) heterostructure with in-plane magnetization in terms of the semiclassical electron dynamics and Fermi golden rule. The USE has a quantum origin arising from the magnon asymmetric scattering of surface Dirac electrons on TI. We discuss the USE in the heterostructures, Cr$_{x}$(Bi$_{1-y}$Sb$_y$)$_{2-x}$Te$_{3}$/ (Bi$_{1-y}$Sb$_{y})_2$Te$_{3}$. The USE exhibits $\cosϕ$-dependence (measured from $y$-direction) on the orientation of magnetization. It's found that the sign of USE stays unchanged when the system is transferred from $p$-doping to $n$-doping. The USE shows on inverse-linearly temperature dependent at high temperature.

cond-mat.mes-hall↗

arXiv2019

Topological Nonlinear Anomalous Nersnt Effect in Strained Transition Metal Dichalcogenides

We theoretically analyze the non-linear anomalous Nernst effect as the second-order response of temperature gradient by using the semiclassical framework of electron dynamics. We find that a non-linear current can be generated transverse to the applied temperature gradient in time-reversal-symmetry materials with broken inversion symmetry. This effect has a quantum origin arising from the Berry curvature of states near the Fermi surface. We discuss the non-linear Nernst effect in transition metal dichalcogenides~(TMDCs) under the application of uniaxial strain. In particular, we predict that under fixed chemical potential in TMDCs, the non-linear Nernst current exhibits a transition from $\textbf{j}^\text{dip}_\text{A}\sim T^{-2}$ temperature dependence in low temperature regime to a linear $T$-dependence in high temperature.

cond-mat.mes-hall↗

arXiv2017

Competition between the inter-valley scattering and the intra-valley scattering on magnetoconductivity induced by screened Coulomb disorder in Weyl semimetals

Recent experiments on Weyl semimetals reveal that charged impurities may play an important role. We use a screened Coulomb disorder to model the charged impurities, and study the magneto-transport in a two-node Weyl semimetal. It is found that when the external magnetic field is applied parallel to the electric field, the calculated longitudinal magnetoconductivity shows positive in the magnetic field, which is just the negative longitudinal magnetoresistivity (LMR) observed in experiments. When the two fields are perpendicular to each other, the transverse magnetoconductivities are measured. It is found that the longitudinal (transverse) magnetoconductivity is suppressed (enhanced) sensitively with increasing the screening length. This feature makes it hardly to observe the negative LMR in Weyl semimetals experimentally owing to a small screening length. Our findings gain insight into further understanding on recently actively debated magneto-transport behaviors in Weyl semimetals. Furthermore we studied the relative weight of the inter-valley scattering and the intra-valley scattering. It shows that the former is as important as the latter and even dominates in the case of strong magnetic fields and small screening length. We emphasize that the discussions on inter-valley scattering is out of the realm of one-node model which has been studied.

cond-mat.str-el↗

arXiv2017

CH3NH3PbI3/GeSe bilayer heterojunction solar cell with high performance

Perovskite (CH3NH3PbI3) solar cells have made significant advances recently. In this paper, we propose a bilayer heterojunction solar cell comprised of a perovskite layer combining with a IV-VI group semiconductor layer, which can give a conversion efficiency even higher than the conventional perovskite solar cell. Such a scheme uses a property that the semiconductor layer with a direct band gap can be better in absorption of long wavelength light and is complementary to the perovskite layer. We studied the semiconducting layers such as GeSe, SnSe, GeS, and SnS, respectively, and found that GeSe is the best, where the optical absorption efficiency in the perovskite/GeSe solar cell is dramatically increased. It turns out that the short circuit current density is enhanced 100% and the power conversion efficiency is promoted 42.7% (to a high value of 23.77%) larger than that in a solar cell with only single perovskite layer. The power conversion efficiency can be further promoted so long as the fill factor and open-circuit voltage are improved. This strategy opens a new way on developing the solar cells with high performance and practical applications.

physics.app-ph↗

arXiv2017

A spincaloritronic battery

The thermoelectric performance of a topological energy converter is analyzed. The H-shaped device is based on a combination of transverse topological effects involving the spin: the inverse spin Hall effect and the spin Nernst effect. The device can convert a temperature drop in one arm into an electric power output in the other arm. Analytical expressions for the output voltage, the figure-of-merit (ZT) and energy converting efficiency are reported. We show that the output voltage and the ZT can be tuned by the geometry of the device and the physical properties of the material. Importantly, contrary to a conventional thermoelectric device, here a low electric conductivity may in fact enhance the ZT value, thereby opening a path to new strategies in optimizing the figure-of-merit.

physics.app-ph↗

arXiv2016

Charge and spin dynamics driven by ultrashort extreme broadband pulses: a theory perspective

This article gives an overview on recent theoretical progress in controlling the charge and spin dynamics in low-dimensional electronic systems by means of ultrashort and ultrabroadband electromagnetic pulses. A particular focus is put on sub-cycle and single-cycle pulses and their utilization for coherent control. The discussion is mostly limited to cases where the pulse duration is shorter than the characteristic time scales associated with the involved spectral features of the excitations. We work out that the pulse action amounts in essence to a quantum map between the quantum states of the system at an appropriately chosen time moment during the pulse. The influence of a particular pulse shape on the post-pulse dynamics is reduced to several integral parameters entering the expression for the quantum map. The validity range of this reduction scheme for different strengths of the driving fields is established and discussed for particular nanostructures. Acting with a periodic pulse sequence, it is shown how the system can be steered to and largely maintained in predefined states. The conditions for this nonequilibrium sustainability are worked out by means of geometric phases, which are identified as the appropriate quantities to indicate quasistationarity of periodically driven quantum systems. Demonstrations are presented for the control of the charge, spin, and valley degrees of freedom in nanostructures on picosecond and subpicosecond time scales. The theory is illustrated with several applications to one-dimensional semiconductor quantum wires and superlattices, double quantum dots, semiconductor and graphene quantum rings. Furthermore, we consider the response of strongly correlated systems to short broadband pulses and show that this case bears a great potential to unveil high order correlations while they build up upon excitations.

cond-mat.mes-hall↗

arXiv2015

Highly efficient light management for perovskite solar cells

Organic-inorganic halide perovskite solar cells have enormous potential to impact the existing photovoltaic industry. As realizing a higher conversion efficiency of the solar cell is still the most crucial task, a great number of schemes were proposed to minimize the carrier loss by optimizing the electrical properties of the perovskite solar cells. Here, we focus on another significant aspect that is to minimize the light loss by optimizing the light management to gain a high efficiency for perovskite solar cells. In our scheme, the slotted and inverted prism structured SiO2 layers are adopted to trap more light into the solar cells, and a better transparent conducting oxide layer is employed to reduce the parasitic absorption. For such an implementation, the efficiency and the serviceable angle of the perovskite solar cell can be promoted impressively. This proposal would shed new light on developing the high-performance perovskite solar cells.

physics.optics↗

arXiv2015

Redefinition of spin Hall magnetoresistance

Using a multi-conduction-channel model, we redefined the micromechanism of spin Hall magnetoresistance (SMR). Four conduction channels are created by spin accumulation of nonpolarized electron flow at top, bottom, left and right interfaces of the film sample, which corresponds to different resistance states of polarized electron flow with various spin directions relative to the applied magnetic field ($\mathbf{H}$), and brings about the SMR effect finally. The magnetic insulator layer, such as yttrium iron garnet (YIG), is not a requisite for the observation of SMR. Instead, the SMR effect is perfectly realized, with an order of magnitude increase, in the sample with a discontinuous layer of isolated-Co$_2$FeAl (0.3 nm) grains covered by 2.5-nm-thick Pt layer on MgO substrate. The model intuitively gives the typical relationship of SMR effect, i.e. $ρ_{\parallel}\approxρ_{\bot}>ρ_{T}$, where $ρ_{\bot}$, $ρ_{\parallel}$ and $ρ_{T}$ are longitudinal reisitivities with applied magnetic field ($\mathbf{H}$) direction perpendicular to the current direction out of plane (as Z direction), parallel with and perpendicular to it in plane (as X and Y direction), respectively. Our research reveals that the scattering between polarized and nonpolarized conduction electrons is the origin of SMR, and the intrinsic SMR is not constant when $\mathbf{H}$ direction rotates in XZ plane, which is distinct from that in the reported SMR mechanism.

cond-mat.mtrl-sci↗

arXiv2014

Laser-assisted spin-polarized transport in graphene tunnel junctions

Keldysh nonequilibrium Green's function method is utilized to study theoretically the spin polarized transport through a graphene spin valve irradiated by a monochromatic laser field. It is found that the bias dependence of the differential conductance exhibits successive peaks corresponding to the resonant tunneling through the photon-assisted sidebands. The multi photon processes originate from the combined effects of the radiation field and the graphene tunneling properties, and are shown to be substantially suppressed in a graphene spin valve which results in a decrease of the differential conductance for a high bias voltage. We also discussed the appearance of a dynamical gap around zero bias due to the radiation field. The gap width can be tuned by changing the radiation electric field strength and the frequency. This leads to a shift of the resonant peaks in the differential conductance. We also demonstrate numerically the dependencies of the radiation and spin valve effects on the parameters of the external fields and those of the electrodes. We find that the combined effects of the radiation field, the graphene, and the spin valve properties bring about an oscillatory behavior in the tunnel magnetoresistance (TMR), and this oscillatory amplitude can be changed by scanning the radiation field strength and/or the frequency.

cond-mat.mes-hall↗

arXiv2013

Proximity effect of spin orbit coupling in Pt/Co2FeAl and Pt/Permalloy bilayers_810571

Proximity effect of spin orbit coupling is investigated through anomalous Hall effect in Pt/Co2FeAl and Pt/Permalloy bilayers. A series of nontrivial magnetotransport behaviors, resulting from a strong impact of phonons on skew scattering, is observed in these films with ultrathin ferromagnetic layers. The parameters representing skew scattering, side jump and intrinsic contributions are dramatically enhanced when the ferromagnetic layer is very thin, and they have clear linear dependences on the reciprocal of ferromagnetic layer thickness, indicating a powerful influence of Pt/Ferromagnet interface. Further study on Cu/Co2FeAl and Ta/Co2FeAl bilayers reveals that a simple interface scattering without intense spin orbit coupling is not sufficient to trigger such a phenomenon. The proximity effect of spin orbit coupling is thus suggested to occur at the Pt/Ferromagnet interface, and as a result quite large anomalous Hall angle (0.036) and Nernst angle (0.23) are confirmed in the Pt/CFA films at room temperature.

cond-mat.mtrl-sci↗

arXiv2013

Electronic and magnetic properties of twisted graphene nanoribbon and Möbius strips: first-principles calculations

The geometrical, electronic, and magnetic properties of twisted zigzag-edged graphene nanoribbons (ZGNRs) and novel graphene Möbius strips (GMS) are systematically investigated using first-principles density functional calculations. The structures of ZGNRs and GMS are optimized, and their stabilities are examined. The molecular energy levels and the spin polarized density of states are calculated. It is found that for twisted ZGNRs, the atomic bonding energy decreases quadratically with the increase of the twisted angle, and the HOMO-LUMO gap are varying in a sine-like behavior with the twisted angle. The calculated spin densities reveal that the ZGNRs and GMS have antiferromagnetic ground states, which persist during the twisting. The spin flips on the zigzag edges of GMS are observed at some positions.

cond-mat.mtrl-sci↗