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.

Pressure-dependent electronic,optical,and mechanical properties of antiperovskite X_(3)NP(X=Ca,Mg):A first-principles study

Hydrostatic pressure provides an efficient way to tune and optimize the properties of solid materials without chang-ing their composition.In this work,we investigate the electronic,optical,and mechanical properties of antiperovskite X_(3)NP(X^(2+)=Ca,Mg)upon compression by first-principles calculations.Our results reveal that the system is anisotropic,and the lat-tice constant a of X_(3)NP exhibits the fastest rate of decrease upon compression among the three directions,which is different from the typical Pnma phase of halide and chalcogenide perovskites.Meanwhile,Ca_(3)NP has higher compressibility than Mg_(3)NP due to its small bulk modulus.The electronic and optical properties of Mg_(3)NP show small fluctuations upon compression,but those of Ca_(3)NP are more sensitive to pressure due to its higher compressibility and lower unoccupied 3d orbital energy.For example,the band gap,lattice dielectric constant,and exciton binding energy of Ca_(3)NP decrease rapidly as the pressure increases.In addition,the increase in pressure significantly improves the optical absorption and theoretical conversion effi-ciency of Ca_(3)NP.Finally,the mechanical properties of X_(3)NP are also increased upon compression due to the reduction in bond length,while inducing a brittle-to-ductile transition.Our research provides theoretical guidance and insights for future experi-mental tuning of the physical properties of antiperovskite semiconductors by pressure.

Comparing potential-driven DBI-inspired non-minimal kinetic coupling(Dinkic) inflation with observational data

In our previous work [1], a new kind of inflation model was proposed, which has the interesting property that its perturbation equation of motion gets a correction of k4, due to the non-linearity of the kinetic term.Nonetheless, the scale-invariance of the power spectrum remains valid, both in large-k and small-k limits. In this paper, we investigate in detail the spectral index, the index running and the tensor/scalar ratio in this model, especially in the potential-driven case, and compare the results with the current PLANCK/BICEP observational data.We also discuss the tensor spectrum in this case, which is expected to be tested by future observations of primordial gravitational waves.

Prediction of crossing nodal-lines and large intrinsic spin Hall conductivity in topological Dirac semimetal Ta3As family

Topological insulators(TIs)are considered as ideal platforms for generating large spin Hall conductivity(SHC),however,the bulk carrier problem,which is unavoidable in TIs,hinders their practical applications.Recently,topological semimetals(TSMs)have been proposed to achieve large SHC to replace TIs.However,the ideal TSM candidates with large SHC are still lacking.In terms of firstprinciples calculations,we predict that Ta3As family compounds exhibit complex crossing nodal-lines(CNL)properties in absence of the spin-orbit coupling(SOC).However,they transfer to Dirac TSMs under the influence of strong SOC,and present large SHC around Fermi level in particular.Remarkably,the SHC value of Ta_(3)Y(Y=As,Sb,Bi)is around 1500–1700 e/h=eTeΩ·cmT^(-1),which is comparable to noble metal Pt and much larger than TIs,Weyl TSMs,and 4d/5d transition metals.Our work not only suggests a kind of TSM family with interesting Dirac CNL around Fermi level,but also paves the way for searching large intrinsic SHC materials in complex CNL TSM systems.