Electronic property and topological phase transition in a graphene/CoBr_(2) heterostructure

Recently,significant experimental advancements in achieving topological phases have been reported in van der Waals(vdW)heterostructures involving graphene.Here,using first-principles calculations,we investigate graphene/CoBr_(2)(Gr/CoBr_(2))heterostructures and find that an enhancement of in-plane magnetic anisotropy(IMA)energy in monolayer CoBr_(2) can be accomplished by reducing the interlayer distance of the vdW heterostructures.In addition,we clarify that the enhancement of IMA energy primarily results from two factors:one is the weakness of the Co-d_(xy) and Co-d_(x^(2)-y^(2)) orbital hybridization and the other is the augmentation of the Co-d_(yz) and Co-d_(z)2 orbital hybridization.Meanwhile,calculation results suggest that the Kosterlitz–Thouless phase transition temperature(TKT)of a 2D XY magnet Gr/CoBr_(2)(23.8 K)is higher than that of a 2D XY monolayer CoBr_(2)(1.35 K).By decreasing the interlayer distances,the proximity effect is more pronounced and band splitting appears.Moreover,by taking into account spin–orbit coupling,a band gap of approximately 14.3 meV and the quantum anomalous Hall effect(QAHE)are attained by decreasing the interlayer distance by 1.0 A.Inspired by the above conclusions,we design a topological field transistor device model.Our results support that the vdW interlayer distance can be used to modulate the IMA energy and QAHE of materials,providing a pathway for the development of new low-power spintronic devices.

Two-dimensional transition metal halide PdX_(2)(X=F,Cl,Br,I):A promising candidate of bipolar magnetic semiconductors

Two-dimensional(2D)nanomaterials with bipolar magnetism show great promise in spintronic applications.Manipulating carriers'spin-polarized orientation in bipolar magnetic semiconductor(BMS)requires a gate voltage,but that is volatile.Recently,a new method has been proposed to solve the problem of volatility by introducing a ferroelectric gate with proper band alignment.In this paper,we predict that the PdX_(2)(X=F,Cl,Br,I)monolayers are 2D ferromagnetic BMS with dynamic stability,thermal stability,and mechanical stability by first-principles calculations.The critical temperatures are higher than the boiling point of liquid nitrogen and the BMS characteristics are robust against external strains and electric fields for PdCl_(2) and PdBr_(2).Then,we manipulate the spin-polarization of PdCl_(2) and PdBr_(2) by introducing a ferroelectric gate to enable magnetic half-metal/semiconductor switching and spin-up/down polarization switching control.Two kinds of spin devices(multiferroic memory and spin filter)have been proposed to realize the spin-polarized directions of electrons.These results demonstrate that PdCl_(2) and PdBr_(2) with BMS characters can be widely used as a general material structure for spintronic devices.

Room temperature quantum anomalous Hall insulator in honeycomb lattice, RuCS_(3), with large magnetic anisotropy energy

The quantum anomalous Hall(QAH) effect has attracted enormous attention since it can induce topologically protected conducting edge states in an intrinsic insulating material. For practical quantum applications, the main obstacle is the non-existent room temperature QAH systems, especially with both large topological band gap and robust ferromagnetic order. Here, according to first-principles calculations, we predict the realization of the room temperature QAH effect in a two-dimensional(2D) honeycomb lattice, RuCS_(3) with a non-zero Chern number of C = 1. Especially, the nontrivial topology band gap reaches up to 336 me V for RuCS_(3). Moreover, we find that RuCS_(3) has a large magnetic anisotropy energy(2.065 me V) and high Curie temperature(696 K). We further find that the non-trivial topological properties are robust against the biaxial strain. The robust topological and magnetic properties make RuCS_(3) have great applications in room temperature spintronics and nanoelectronics.

Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal

Searching for one-dimensional(1D)nanostructure with ferromagnetic(FM)half-metallicity is of significance for the development of miniature spintronic devices.Here,based on the first-principles calculations,we propose that the 1D CrN nanostructure is a FM half-metal,which can generate the fully spin-polarized current.The ab initio molecular dynamic simulation and the phonon spectrum calculation demonstrate that the 1D CrN nanostructure is thermodynamically stable.The partially occupied Cr-d orbitals endow the nanostructure with FM half-metallicity,in which the half-metallic gap(?s)reaches up to 1.58 eV.The ferromagnetism in the nanostructure is attributed to the superexchange interaction between the magnetic Cr atoms,and a sizable magnetocrystalline anisotropy energy(MAE)is obtained.Moreover,the transverse stretching of nanostructure can effectively modulate?s and MAE,accompanied by the preservation of half-metallicity.A nanocable is designed by encapsulating the CrN nanostructure with a BN nanotube,and the intriguing magnetic and electronic properties of the nanostructure are retained.These novel characteristics render the 1D CrN nanostructure as a compelling candidate for exploiting high-performance spintronic devices.

Two-dimensional tetragonal ZnB: A nodalline semimetal with good transport properties

Nodal-line semimetals have become a research hot-spot due to their novel properties and great potential application in spin electronics. It is more challenging to find 2D nodal-line semimetals that can resist the spin–orbit coupling(SOC)effect. Here, we predict that 2D tetragonal Zn B is a nodal-line semimetal with great transport properties. There are two crossing bands centered on the S point at the Fermi surface without SOC, which are mainly composed of the pxy orbitals of Zn and B atoms and the pz orbitals of the B atom. Therefore, the system presents a nodal line centered on the S point in its Brillouin zone(BZ). And the nodal line is protected by the horizontal mirror symmetry M_(z). We further examine the robustness of a nodal line under biaxial strain by applying up to-4% in-plane compressive strain and 5% tensile strain on the Zn B monolayer, respectively. The transmission along the a direction is significantly stronger than that along the b direction in the conductive channel. The current in the a direction is as high as 26.63 μA at 0.8 V, and that in the b direction reaches 8.68 μA at 0.8 V. It is interesting that the transport characteristics of Zn B show the negative differential resistance(NDR) effect after 0.8 V along the a(b) direction. The results provide an ideal platform for research of fundamental physics of 2D nodal-line fermions and nanoscale spintronics, as well as the design of new quantum devices.

Discovery of Two-Dimensional Quantum Spin Hall Effect in Triangular Transition-Metal Carbides

Though the quantum spin Hall effect（QSHE） in two-dimensional（2 D） crystals has been widely explored, the experimental realization of quantum transport properties is only limited to HgTe/CdTe or InAs/GaSb quantum wells. Here we employ a tight-binding model on the basis of d（z^2）, d（xy）, and d（x^2-y^2） orbitals to propose QSHE in the triangular lattice, which are driven by a crossing of electronic bands at the Γ point. Remarkably, 2 D oxidized Mxenes W2 M2 C3 are ideal materials with nontrivial gap of 0.12 eV, facilitating room-temperature observations in experiments. We also find that the nontrivially topological properties of these materials are sensitive to the cooperative effect of the electron correlation and spin-orbit coupling. Due to the feasible exfoliation from its 3 D MAX phase, our work paves a new direction towards realizing QSHE with low dissipation.