arXiv subjects

Ruiqi Zhang

Publications and source records attributed to Ruiqi Zhang.

84 records · Page 5Linked to original sources

arXiv2021

Cluster magnetic octupole induced out-of-plane spin polarization in antiperovskite antiferromagnet

Out-of-plane spin polarization σ_z has attracted increasing interests of researchers recently, due to its potential in high-density and low-power spintronic devices. Noncollinear antiferromagnet (AFM), which has unique 120° triangular spin configuration, has been discovered to possess σ_z. However, the physical origin of σ_z in noncollinear AFM is still not clear, and the external magnetic field-free switching of perpendicular magnetic layer using the corresponding σ_z has not been reported yet. Here, we use the cluster magnetic octupole in antiperovskite AFM Mn3SnN to demonstrate the generation of σ_z. σ_z is induced by the precession of carrier spins when currents flow through the cluster magnetic octupole, which also relies on the direction of the cluster magnetic octupole in conjunction with the applied current. With the aid of σ_z, current induced spin-orbit torque (SOT) switching of adjacent perpendicular ferromagnet is realized without external magnetic field. Our findings present a new perspective to the generation of out-of-plane spin polarizations via noncollinear AFM spin structure, and provide a potential path to realize ultrafast high-density applications.

cond-mat.mtrl-sci↗

arXiv2021

A paradigm system for strong correlation and charge transfer competition

In chemistry and condensed matter physics the solution of simple paradigm systems, such as the hydrogen atom and the uniform electron gas, plays a critical role in understanding electron behaviors and developing electronic structure methods. The H$_2$ molecule is a paradigm system for strong correlation with a spin-singlet ground state that localizes the two electrons onto opposite protons at dissociation. We extend H$_2$ to a new paradigm system by using fractional nuclear charges to break the left-right nuclear symmetry, thereby enabling the competition between strong correlation and charge transfer that drives the exotic properties of many materials. This modification lays a foundation for improving practical electronic structure theories and provides an extendable playground for analyzing how the competition appears and evolves.

physics.chem-ph↗

arXiv2020

$f$-electron and magnetic ordering effects in nickelates LaNiO$_2$ and NdNiO$_2$: remarkable role of the cuprate-like $3d_{x^2-y^2}$ band

Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO$_{2}$, the role of electronic correlations in driving superconductivity, and the possible relationship betweeen the cuprates and the nickelates are still open questions. Here, by comparing LaNiO$_2$ and NdNiO$_2$ systematically within a parameter-free density functional framework, all-electron first-principles framework, we reveal the role Nd 4$f$ electrons in shaping the ground state of pristine NdNiO$_2$. Strong similarities are found between the electronic structures of LaNiO$_2$ and NdNiO$_2$, except for the effects of the 4$f$-electrons. Hybridization between the Nd 4$f$ and Ni 3$d$ orbitals is shown to significantly modify the Fermi surfaces of various magnetic states. In contrast, the competition between the magnetically ordered phases depends mainly on the gaps in the Ni $d_{x2-y2}$ band, so that the ground state in LaNiO$_2$ and NdNiO$_2$ turns out to be striking similarity to that of the cuprates. The $d-p$ band-splitting is found to be much larger while the intralayer 3$d$ ion-exchange coupling is smaller in the nickelates compared to the cuprates. Our estimated value of the on-site Hubbard $U$ is similar to that in the cuprates, but the value of the Hund's coupling $J_H$ is found to be sensitive to the Nd magnetic moment. The exchange coupling $J$ in NdNiO$_2$ is only half as large as in the curpates, which may explain why $T_c$ in the nickelates is half as large as the cuprates.

cond-mat.str-el↗

arXiv2020

Current-induced in-plane magnetization switching in biaxial ferrimagnetic insulator

Ferrimagnetic insulators (FiMI) have been intensively used in microwave and magneto-optical devices as well as spin caloritronics, where their magnetization direction plays a fundamental role on the device performance. The magnetization is generally switched by applying external magnetic fields. Here we investigate current-induced spin-orbit torque (SOT) switching of the magnetization in Y3Fe5O12 (YIG)/Pt bilayers with in-plane magnetic anisotropy, where the switching is detected by spin Hall magnetoresistance. Reversible switching is found at room temperature for a threshold current density of 10^7 A cm^-2. The YIG sublattices with antiparallel and unequal magnetic moments are aligned parallel or antiparallel to the direction of current pulses, which is consistent to the Neel order switching in antiferromagnetic system. It is proposed that such a switching behavior may be triggered by the antidamping-torque acting on the two antiparallel sublattices of FiMI. Our finding not only broadens the magnetization switching by electrical means and promotes the understanding of magnetization switching, but also paves the way for all-electrically modulated microwave devices and spin caloritronics with low power consumption.

cond-mat.mtrl-sci↗

arXiv2020

Symmetry-Breaking Polymorphous Descriptions for Complex Materials without Interelectronic U

Correlated materials with open-shell d- and f-ions having degenerate band edge states show a rich variety of interesting properties ranging from metal-insulator transition to unconventional superconductivity. The textbook view for the electronic structure of these materials is that mean-field approaches are inappropriate, as the interelectronic interaction U is required to open a band gap between the occupied and unoccupied degenerate states while retaining symmetry. We show that the latter scenario often defining what Mott insulators are, is in fact not needed for the 3d binary oxides MnO, FeO, CoO, and NiO. The mean-field band theory can indeed lift such degeneracies in the binaries when nontrivial unit cell representations (polymorphous networks) are allowed to break symmetries, in conjunction with a recently developed non-empirical exchange and correlation density-functional without an on-site interelectronic interaction U. We explain how density-functional theory (DFT) in the polymorphous representation achieves band gap opening in correlated materials through a separate mechanism to the Mott-Hubbard approach. We show the method predicts magnetic moments and gaps for the four binary monoxides in both the antiferromagnetic and paramagnetic phases, offering an effective alternative to symmetry-conserving approaches for studying a range of functionalities in open d- and f-shell complex materials.

cond-mat.str-el↗

arXiv2018

Observation of Anomalous Hall Effect in Noncollinear Antiferromagnetic Mn3Sn Films

Magnetotransport is at the center of the spintronics. Mn3Sn, an antiferromagnet that has a noncollinear 120° spin order, exhibits large anomalous Hall effect (AHE) at room temperature. But such a behavior has been remained elusive in Mn3Sn films. Here we report the observation of robust AHE up to room temperature in quasi-epitaxial Mn3Sn thin films, prepared by magnetron sputtering. The growth of both (11-20)- and (0001)-oriented Mn3Sn films provides a unique opportunity for comparing AHE in three different measurement configurations. When the magnetic field is swept along (0001) plane, such as the direction of [01-10] and [2-1-10] the films show comparatively higher anomalous Hall conductivity than its perpendicular counterpart ([0001]), irrespective of their respectively orthogonal current along [0001] or [01-10]. A quite weak ferromagnetic moment of 3 emu/cm^3 is obtained in (11-20)-oriented Mn3Sn films, guaranteeing the switching of the Hall signals with magnetization reversal. Our finding would advance the integration of Mn3Sn in antiferromagnetic spintronics.

cond-mat.mtrl-sci↗

arXiv2016

Two-Dimensional Boron Oxides with Dirac Loop and Strongly anisotropic Carrier Mobility

Recently, two-dimensional boron sheets have attracted a lot of attentions owing to their structural polymorphs and outstanding properties. And, due to chemical complexity and electron deficiency of B atoms, the 2D boron sheets are easy affected by the environment. So, exploring novel 2D boron oxides gets highly needed. In this study, we theoretically explored 2D boron oxides structures and their basic properties. We found 2D boron oxides are metals or semimetals, when oxygen concentration is low. More interesting, the B6O1 exhibits Dirac Loop near the Fermi level and the maximum Fermi velocity is estimated as high as 0.61*10E6 m/s, which much close to that in graphene. In addition, when the oxygen concentration is one forth, the most stable B4O1 get a semiconductor with a direct band gap of 1.24 eV and a strong anisotropic carrier mobility. Such huge differences of carrier mobility between two directions have not been reported in other 2D materials. Besides, when oxygen concentra-tion is higher than one forth, the 2D boron sheets will get unstable based our results. We also proposed a method how to synthesize these systems. Our work provide a basic knowledge of 2D boron oxides and may lead to novel 2D boron oxides discovered. The unique electronic properties of the B6O1 and B4O1 render them promising 2D materials for applications in high-performance nanodevices.

cond-mat.mtrl-sci↗

arXiv2016

A many-body GW+BSE investigation of electronic and optical properties of C2N

A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to bulk. Significant GW quasiparticle corrections, of more than 0.9 eV, to the Kohn-Sham band gaps from the local density approximation (LDA) calculations are found. Strong excitonic effects play a crucial role in optical properties. We found large binding energies of greater than 0.6 eV for bound excitons in few-layer C2N, while it is only 0.04 eV in bulk C2N. All the structures exhibit strong and broad optical absorption in the visible light region, which makes C2N a promising candidate for solar energy conversion, such as photocatalytic water splitting.

cond-mat.mtrl-sci↗

arXiv2015

Is phosphorene with intrinsic defect still an ideal anode material?

The diffusion of Li in electrode materials is key factor to charging/discharging rate capacity of Li-ion battery (LIB). Recently, two-dimensional phosphorene has been proposed as a very promising electrode material due to its ultrafast and directional lithium diffusion, as well as large energy capacity. Here, on the basis of density functional theory, we report that the intrinsic point defects, including vacancy and stone-wales defects, will block the directional ultrafast diffusion of lithium in phosphorene. On the defect-free phosphorene, diffusion of Li along the zigzag lattice direction is 1.6 billion times faster than along the armchair lattice direction, and 260 times faster than that in graphite. By introducing intrinsic vacancy and stone-wales defect, the diffusion energy barrier of Li along zigzag lattice direction increases sharply to the range of 0.17 ~ 0.49 eV, which block the ultrafast migration of lithium along the zigzag lattice direction. Meanwhile, the open circuit voltage increases with the emergence of defects, which is not suitable for anode materials. In addition, the formation energies of defects in phosphorene are much lower than those in graphene and silicene sheet, therefore, it is highly demanded to generate defect-free phosphorene for LIB applications.

cond-mat.mtrl-sci↗

arXiv2015

Few-Layer C2N: A Promising Metal-free Photocatalyst for Water Splitting

Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 6486) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic properties. On basis of the density functional theory calculations, we investigate electronic properties of monolayer and multilayer C2N. We find that few-layer C2N have a direct bandgap and the direct bandgap of the system can vary from 2.47 eV for monolayer to 1.84 eV for a five-layer. Besides, for the few-layer C2N, appropriate band gap, band edge alignments, and strong visible-light absorption demonstrate it may be a potential metal-free visible-light driven photocatalyst for water splitting.

cond-mat.mtrl-sci↗

arXiv2015

Multilayer C2N: Effect of Stacking Order and Number of Layers on Bandgap and Its Controlled Electronic Properties by External Electric Field

Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic properties. Using the few-layer C2N as models, we have performed an ab initio study of electronic properties of layered C2N. Band gaps of this system exhibit monotone decreasing as the number of layers increase. And a direct-gap to indirect-gap transition at the bulk C2N. Besides, when we apply an out-of-plane electric field on few-layer C2N, the band gap of multilayer C2N will be decreased as the electric field increased and a semiconductor-semimetal transition will happen for five-layer C2N under an appropriate electric field, whereas the band gap of monolayer C2N is unchanged under electric field. Owing to their tunable bandgaps in a wide range, layers C2N will have tremendous opportunities to be applied in nanoscale electronic and optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2014

First-principles Study of the Interactions of Electron Donor and Acceptor Molecules with Phosphorene

Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor and a nucleophilic molecule tetrathia-fulvalene (TTF) as electron donor. The TCNQ molecule introduces shallow acceptor states in the gap of phosphorene close to the valence band edge (VBE), which makes the doped system a p-type semiconductor. However, when the TTF molecule is adsorbed on the phosphorene, the occupied molecular states introduced into the gap are of deep donor states so that effective n-doping for transport cannot be realized. This disadvantageous situation can be amended by applying an external electric field perpendicular to the phosphorene surface with direction from the phosphorene to the TTF molecule, under which the TTF-introduced donor states move closer to conduction band edge (CBE) of the phosphorene and then the TTF-doped phosphorene system becomes an n-type semiconductor. The effective bipolar doping of single-layer phosphorene via molecular adsorption predicted above, especially n-doping against its native p-doping propensity, would broaden the way to the application of this new type of two-dimensional material in nanoelectronic and optoelectronic devices.

cond-mat.mes-hall↗