Half-metallic ferromagneticWeyl fermions related to dynamic correlations in the zinc-blende compound VAs

The realization of 100%polarized topologicalWeyl fermions in half-metallic ferromagnets is of particular importance for fundamental research and spintronic applications.Here,we theoretically investigate the electronic and topological properties of the zinc-blende compound VAs,which was deemed as a half-metallic ferromagnet related to dynamic correlations.Based on the combination of density functional theory and dynamical mean field theory,we uncover that the half-metallic ferromagnet VAs exhibits attractive Weyl semimetallic behaviors which are very close to the Fermi level in the DFT+U regime with effect U values ranging from 1.5 eV to 2.5 eV.Meanwhile,we also investigate the magnetization-dependent topological properties;the results show that the change of magnetization directions only slightly affects the positions of Weyl points,which is attributed to the weak spin–orbital coupling effects.The topological surface states of VAs projected on semi-infinite(001)and(111)surfaces are investigated.The Fermi arcs of all Weyl points are clearly visible on the projected Fermi surfaces.Our findings suggest that VAs is a fully spin-polarized Weyl semimetal with many-body correlated effects in the effective U values range from 1.5 eV to 2.5 eV.

Photothermal catalytic C-C coupling to ethylene from CO_(2) with high efficiency by synergistic cooperation of oxygen vacancy and half-metallic WTe_(2)

Photothermal catalytic CO_(2) conversion provides an effective solution targeting carbon neutrality by synergistic utilization of photon and heat.However,the C-C coupling initiated by photothermal catalysis is still a big challenge.Herein,a three-dimensional(3D)hierarchical W_(18)O_(49)/WTe_(2) hollow nanosphere is constructed through in-situ embodying of oxygen vacancy and tellurium on the scaffold of WO_(3).The light absorption towards near-infrared spectral region and CO_(2) adsorption are enhanced by the formation of half-metal WTe_(2) and the unique hierarchical hollow architecture.Combining with the generation of oxygen vacancy with strengthened CO_(2) capture,the photothermal effect on the samples can be sufficiently exploited for activating the CO_(2) molecules.In particular,the close contact between W_(18)O_(49)and WTe_(2) largely promotes the photoinduced charge separation and mass transfer,and thus the~*CHO intermediate formation and fixedness are facilitated.As a result,the C-C coupling can be evoked between tungsten and tellurium atoms on WTe_(2).The ethylene production by optimized W_(18)O_(49)/WTe_(2) reaches 147.6μmol g^(-1)with the selectivity of 80%.The in-situ diffuse reflectance infrared Fourier transform spectroscopy(DRIFTS)and density functional theory(DFT)calculations are performed to unveil the presence and significance of aldehyde intermediate groups in C-C coupling.The half-metallic WTe_(2) cocatalyst proposes a new approach for efficient CO_(2) conversion with solar energy,and may especially create a new platform for the generation of multi-carbon products.

Simultaneous control of ferromagnetism and ferroelasticity by oxygen octahedral backbone stretching

Coexistence of ferromagnetism and ferroelasticity in a single material is an intriguing phenomenon,but has been rarely found.Here we studied both the ferromagnetism and ferroelasticity in a group of LaCoO3 films with systematically tuned atomic structures.We found that all films exhibit ferroelastic domains with four-fold symmetry and the larger domain size(higher elasticity)is always accompanied by stronger ferromagnetism.We performed synchrotron x-ray diffraction studies to investigate the backbone structure of the CoO6 octahedra,and found that both the ferromagnetism and the elasticity are simultaneously enhanced when the in-plane Co–O–Co bond angles are straightened.Therefore the study demonstrates the inextricable correlation between the ferromagnetism and ferroelasticity mediated through the octahedral backbone structure,which may open up new possibilities to develop multifunctional materials.

Prediction of LiCrTe_(2)monolayer as a half-metallic ferromagnet with a high Curie temperature

By using first-principles electronic structure calculations,we predict a new two-dimensional half-metallic ferromagnet(2DHMF)with distorted square structure,i.e.,the LiCrTe_(2) monolayer.The results show that the LiCrTe_(2) monolayer is dynamically,thermally,and mechanically stable,and takes a large in-plane magnetic anisotropy,a wide spin gap,a large magnetization,and a very high Curie temperature.Under a biaxial strain ranging from-5% to+5%,the ferromagnetism,half-metallicity,and high Curie temperature are maintained well.Both tensile and compressive strains can significantly increase the magnitude of the magnetocrystalline anisotropy energy(MAE)and a transition from in-plane easy-x(y)-axis to out-of-plane easy-z-axis occurs when the compressive strain exceeds 1%.Our systematic study of the LiCrTe_(2) monolayer enables its promising applications in spintronics.

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.

Half-metallic ferromagnetism in C-doped zinc-blende ZnO: A first-principles study

We perform a first-principles study of electronic structure and magnetism of C-doped zinc-blende ZnO using the full-potential linearized augmented plane wave method. Results show that C-doped zinc-blende ZnO exhibits half-metallic ferromagnetism with a stable ferromagnetic ground state. The calculated magnetic moment of the 32-atom supercell containing one C dopant is 2.00 μ B , and the C dopant contributes most. The calculated low formation energy suggests that C-doped zinc-blende ZnO is energetically stable. The hole-mediated double exchange mechanism can be used to explain the ferromagnetism in C-doped zinc-blende ZnO.

Theoretical investigations of half-metallic ferromagnetism in new Half-Heusler YCrSb and YMnSb alloys using first-principle calculations

Structural,electronic,and magnetic properties of new predicted half-Heusler YCrSb and YMnSb compounds within the ordered MgAgAs Clb-type structure are investigated by employing first-principal calculations based on density functional theory.Through the calculated total energies of three possible atomic placements,we find the most stable structures regarding YCrSb and YMnSb materials,where Y,Cr(Mn),and Sb atoms occupy the(0.5,0.5,0.5),(0.25,0.25,0.25),and(0,0,0) positions,respectively.Furthermore,structural properties are explored for the non-magnetic and ferromagnetic and anti-ferromagnetic states and it is found that both materials prefer ferromagnetic states.The electronic band structure shows that YCrSb has a direct band gap of 0.78 eV while YMnSb has an indirect band gap of 0.40 eV in the majority spin channel.Our findings show that YCrSb and YMnSb materials exhibit half-metallic characteristics at their optimized lattice constants of 6.67 and 6.56 ,respectively.The half-metallicities associated with YCrSb and YMnSb are found to be robust under large in-plane strains which make them potential contenders for spintronic applications.

First Principle Study on the Magnetic and Electric Properties of Wurtzite Cr-phosphides and Cr-sulphides： Several Half-metallic Ferromagnets

The geometrical structures of wurtzite CrX （X=As, Sb, O, Se, and Te） were optimized, then their electric and magnetic properties were investigated by the first-principle calculations within the generalized gradient approximation for the exchange-correlation functional based on the density functional theory. These Cr-phosphides and Cr-sulphides were predicted to be half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely 100%. The molecular magnetic moments of Cr-phosphides and Cr-sulphides are 3.00 and 4.00 μB, which arise mainly from Cr-ions, respectively. There is ferromagnetic coupling in both Cr- phosphides and Cr-sulphides. The Curie temperatures of Cr-sulphides and Cr-phosphides are high. The electronic structures of Cr-ions are a1g^2↑↓t1u^4↑↓t1u^1↑↓eg^2↑↓in Cr-phosphides and a1g^2↑↓t1u^4↑↓t1u^1↑t2g^3↑in Cr-sulphides, respectively.

The room temperature ferromagnetism in highly strained twodimensional magnetic semiconductors

In spintronics,it is still a challenge in experiments to realize the ferromagnetic semiconductors with Curie temperature Tc above room temperature.In 2017,the successful synthesis of two-dimensional(2D)van der Waals ferromagnetic semiconductors,including the monolayer CrI3 with Tc=45 K[1]and the bilayer Cr2Ge2Te6 with Tc=28 K[2]in experiments,has attracted extensive attention in the 2D ferromagnetic semiconductors.One of the key problems is to find suitable 2D magnetic semiconductors,which can have room-temperature operation as required in applications.

Magnetic properties of several potential rocksalt half-metallic ferromagnets based on the first-principles calculations

Several rocksalt Sr4X3N （X = O, S, Se, and Te） are predicted to be potential half-metallic ferromagnets free of transition-metal and rare-earth elements by performing the first-principles calculations. Then their magnetic properties, such as the half metallicity and the crystal-cell magnetic moments are investigated. The Sr4X3N possibly have higher Curie temperatures and have more stable half metallicity than the Sr4X3C. Their crystal-cell magnetic moments are all 1.00 μB. The crystal-cell magnetic moments and the half metallicity arise mainly from the N ions. The main mechanism is the strong covalent interaction leading to the sp2 hybridized orbitals in the Sr4X3N. Then two Sr-5s and three N-2p electrons enter into three sp2 hybridized orbitals. Among these five electrons, four electrons are paired and one is unpaired, so there are three spin-up electrons and two spin-down electrons in these sp2 hybridized orbitals.

High-temperature ferromagnetism and strongπ-conjugation feature in two-dimensional manganese tetranitride

Two-dimensional(2D)magnetic materials have attracted tremendous research interest because of the promising application in the next-generation microelectronic devices.Here,by the first-principles calculations,we propose a twodimensional ferromagnetic material with high Curie temperature,manganese tetranitride MnN4monolayer,which is a square-planar lattice made up of only one layer of atoms.The structure is demonstrated to be stable by the phonon spectra and the molecular dynamic simulations,and the stability is ascribed to theπ–d conjugation betweenπorbital of N=N bond and d orbital of Mn.More interestingly,the MnN_(4)monolayer displays robust 2D ferromagnetism,which originates from the strong exchange couplings between Mn atoms due to theπ–d conjugation.The high critical temperature of 247 K is determined by solving the Heisenberg model using the Monte Carlo method.

Spontaneous isospin polarization and quantum Hall ferromagnetism in a rhombohedral trilayer graphene superlattice

Moiré superlattices in van der Waals heterostructures have recently attracted enormous interests, due to the highly controllable electronic correlation that gives rise to superconductivity, ferromagnetism, and nontrivial topological properties. To gain a deep understanding of such exotic properties, it is essential to clarify the broken symmetry between spin and valley flavors which universally exists in these ground states. Here in a rhombohedral trilayer graphene crystallographically aligned with a hexagonal boron nitride, we report various kinds of symmetry-breaking transition tuned by displacement fields(D) and magnetic fields:(ⅰ) While it is well known that a finite D can enhance correlation to result in correlated insulators at fractional fillings of a flat band, we find the correlation gap emerges before the flavor is fully filled at a positive D, but the sequence is reversed at a negative D.(ⅱ) Around zero D, electronic correlation can be invoked by narrow Landau levels, leading to quantum Hall ferromagnetism that lifts all the degeneracies including not only spin and valley but also orbital degrees of freedom. Our result unveils the complication of transitions between symmetry-breaking phases, shedding light on the mechanisms of various exotic phenomena in strongly correlated systems.

Enhanced ferromagnetism and conductivity of ultrathin freestanding La_(0.7)Sr_(0.3)MnO_(3)membranes

We report a universal method to transfer freestanding La_(0.7)Sr_(0.3)MnO_(3)membranes to target substrates.The 4-unit-cell-thick freestanding La_(0.7)Sr_(0.3)MnO_(3)membrane exhibits the enhanced ferromagnetism,conductivity and out-of-plane magnetic anisotropy,which otherwise shows nonmagnetic/antiferromagnetic and insulating behavior due to the intrinsic epitaxial strain.This work facilitates the promising applications of ultrathin freestanding correlated oxide membranes in electronics and spintronics.

Spin-flip process through double quantum dots coupled to two half-metallic ferromagnetic leads

We investigate the spin-flip process through double quantum dots coupled to two half-metallic ferromagnetic leads in series. By means of the slave-boson mean-field approximation, we calculate the density of states in the Kondo regime for two different configurations of the leads. It is found that the transport shows some remarkable properties depending on the spin-flip strength. These effects may be useful in exploiting the role of electronic correlation in spintronics.

Giant Magneto-Optical Effect in van der Waals Room-Temperature Ferromagnet Fe_(3)GaTe_(2)

The discovery of ferromagnetic two-dimensional(2D)van der Waals(vdWs)materials provides an opportunity to explore intriguing physics and to develop innovative spin electronic devices.However,the main challenge for practical applications of vd Ws ferromagnetic crystals lies in the weak intrinsic ferromagnetism and small perpendicular magnetic anisotropy(PMA)above room temperature.Here,we report the intrinsic vd Ws ferromagnetic crystal Fe_(3)GaTe_(2),synthesized by the self-flux method,exhibiting a Curie temperature(TC)of 370 K,a high saturation magnetization of 33.47 emu/g,and a large PMA energy density of approximately 4.17×10^(5)J/m^(3).Furthermore,the magneto-optical effect is systematically investigated in Fe_(3)GaTe_(2).The doubly degenerate E_(2g)(Γ)mode reverses the helicity of incident photons,indicating the existence of pseudoangular-momentum(PAM)and chirality.Meanwhile,the non-degenerate non-chiral A_(1g)(Γ)phonon exhibits a significant magneto-Raman effect under an external out-of-plane magnetic field.These results lay the groundwork for studying phonon chirality and magneto-optical phenomena in 2D magnetic materials,providing the feasibility for further fundamental research and applications in spintronic devices.

Gate Tunable Labyrinth Domain Structures in a van der Waals Itinerant Ferromagnet Cr_(7)Te_(8)

Manipulating magnetic domain structure plays a key role in advanced spintronics devices.Theoretical rationale is that the labyrinthine domain structure,normally appearing in ferromagnetic thin films with strong magnetic anisotropy,shows a great potential to increase data storage density for designing magnetic nonvolatile memory and logic devices.However,an electrical control of labyrinthine domain structure remains elusive.Here,we demonstrate the gate-driven evolution of labyrinthine domain structures in an itinerant ferromagnet Cr_(7)Te_(8).By combining electric transport measurements and micromagnetic finite difference simulations,we find that the hysteresis loop of anomalous Hall effect in Cr_(7)Te_(8)samples shows distinct features corresponding to the generation of labyrinthine domain structures.The labyrinthine domain structures are found to be electrically tunable via Li-electrolyte gating,and such gate-driven evolution in Cr_(7)Te_(8)originates from the reduction of the magnetic anisotropic energy with gating,revealed by our micromagnetic simulations.Our results on the gate control of anomalous Hall effect in an itinerant magnetic material provide an opportunity to understand the formation and evolution of labyrinthine domain structures,paving a new route towards electric-field driven spintronics.

C-Type Antiferromagnetic Structure of Topological Semimetal CaMnSb_(2)

Determination of the magnetic structure and confirmation of the presence or absence of inversion(P)and time reversal(Τ)symmetry is imperative for correctly understanding the topological magnetic materials.Here highquality single crystals of the layered manganese pnictide CaMnSb_(2)are synthesized using the self-flux method.

Semiclassical approach to spin dynamics of a ferromagnetic S = 1 chain

Motivated by recent experimental progress on the quasi-one-dimensional quantum magnet Ni Nb2O6, we study the spin dynamics of an S = 1 ferromagnetic Heisenberg chain with single-ion anisotropy by using a semiclassical molecular dynamics approach. This system undergoes a quantum phase transition from a ferromagnetic to a paramagnetic state under a transverse magnetic field, and the magnetic response reflecting this transition is well described by our semiclassical method.We show that at low temperature the transverse component of the dynamical structure factor depicts clearly the magnon dispersion, and the longitudinal component exhibits two continua associated with single-and two-magnon excitations,respectively. These spin excitation spectra show interesting temperature dependence as effects of magnon interactions. Our findings shed light on the experimental detection of spin excitations in a large class of quasi-one-dimensional magnets.

Interacting topological magnons in a checkerboard ferromagnet

This work is devoted to studying the magnon-magnon interaction effect in a two-dimensional checkerboard ferromagnet with the Dzyaloshinskii-Moriya interaction.Using a first-order Green function method,we analyze the influence of magnon-magnon interaction on the magnon band topology.We find that Chern numbers of two renormalized magnon bands are different above and below the critical temperature,which means that the magnon band gap-closing phenomenon is an indicator for one topological phase transition of the checkerboard ferromagnet.Our results show that the checkerboard ferromagnet possesses two topological phases,and its topological phase can be controlled either via the temperature or the applied magnetic field due to magnon-magnon interactions.Interestingly,it is found that the topological phase transition can occur twice with the increase in the temperature,which is different from the results of the honeycomb ferromagnet.

Evolution of anomalous Hall effect in ferromagnetic Weyl semimetal Nb_(x)Zr_(1-x)Co_(2)Sn

Magnetic topological semimetal can host various topological non-trivial states leading to exotic novel transport properties.Here we report the systematic magneto-transport studies on the Heusler alloy Nb_(x)Zr_(1-x)Co_(2)Sn considered as a ferromagnetic(FM)Weyl semimetal.The cusp anomaly of temperature-dependent resistivity and large isotropic negative magneto-resistivity(MR)emerge around the FM transition consistent with the theoretical half-metallic predictions.The prominent anomalous Hall effect(AHE)has the same behavior with the applied field along various crystal directions.The Nb doping introduces more disorder resulting in the enhancement of the upturn for the temperature-dependent resistivity in low temperatures.With Nb doping,the AHE exhibits systemic evolution with the Fermi level lifted.At the doping level of x=0.25,the AHE mainly originates from the intrinsic contribution related to non-trivial topological Weyl states.