First-principles investigation of diffusion behaviours of H isotopes:From W(110) surface into bulk and in bulk W

<正>The diffusion behaviours of hydrogen（H）,deuterium（D）,and tritium（T） from W（110） surface into bulk and in bulk W are investigated using first-principles calculations combined with simplified models.The diffusion energy barrier is shown to be 1.87 eV from W（110） surface to the subsurface,along with a much reduced barrier of 0.06 eV for the reverse diffusion process.After H enters into the bulk,its diffusion energy barrier with quantum correction is 0.19 eV. In terms of the diffusion theory presented by Wert and Zener,the diffusion pre-exponential factor of H is calculated to be 1.57×10^-7 m²·s^-1,and it is quantitatively in agreement with the experimental value of 4.1×10^-7 m²·s^-1. Subsequently,according to mass dependence(（1/m）^1/2) of H isotope effect,the diffusion pre-exponential factors of D and T are estimated to be 1.11×10^-7 m²·s^-1 and 0.91×10^-7 m²·s^-1,respectively.     

Chirality-asymmetry force between ɑ-quartz and copper block

The chirality-asymmetry macroscopic force mediated by light pseudoscalar particles between α -quartz and some achiral matter is studied. If this force between achiral source mass and α -quartz with some chirality is attractive, it will become repulsive when the chirality of the α -quartz crystal is changed. According to the tested limits of the coupling constant g_s g_p /\hbar c< 1.5× 10^-24 at the Compton wavelength λ = 10^-3 m, the force (F) between a 0.08× 0.08× 0.002 m³ block of α -quartz and a 0.08× 0.08× 0.01 m³ copper block with a separation being 0.5× 10^-3 \mbox{m} in between, is estimated from the published data at less than 4.64× 10^-24 N, i.e. F < 4.64× 10^-24 N.     

Elastic scattering of two ground-state N atoms

An interaction potential for an N₂(X¹σ_g⁺) molecule is constructed by using the highly accurate valence internally contracted multireference configuration interaction method and the largest basis set, aug-cc-pV6Z, in the valence range. The potential is used to investigate the elastic scattering of two N atoms at energies from 1.0× 10^-11 to 1.0× 10^-4 a.u. The derived total elastic cross sections are very large and almost constant at ultralow temperatures, and the shape of total elastic cross section curve is mainly dominated by the s-partial wave at very low collision energies. Three shape resonances are found in the total elastic cross sections. Concretely, the first one is very sharp and strong. It results from the g-partial-wave contribution and the resonant energy is 3.645× 10^-6 a.u. The second one is contributed by the h-partial wave and the resonant energy is 1.752× 10^-5 a.u. This resonance is broadened by those from the d- and f-partial waves. The third one comes from the l = 6 partial wave contribution and the resonant energy is 3.522× 10^-5 a.u. This resonance is broadened by those from the g- and h-partial waves. The N₂(X¹σ_g⁺) molecular parameters, which are determined at the current theoretical level, achieve very high accuracy due to the employment of the largest correlation-consistent basis set in the valence range.     

Continuously transferring cold atoms in caesium double magneto-optical trap

We have established a caesium double magneto-optical trap (MOT) system for cavity-QED experiment, and demonstrated the continuous transfer of cold caesium atoms from the vapour-cell MOT with a pressure of ～ 1×10^-6 Pa to the ultra-high-vacuum (UHV) MOT with a pressure of ～ 8×10^-8 Pa via a focused continuous-wave transfer laser beam. The effect of frequency detuning as well as the intensity of the transfer beam is systematically investigated, which makes the transverse cooling adequate before the atoms leak out of the vapour-cell MOT to reduce divergence of the cold atomic beam. The typical cold atomic flux got from vapour-cell MOT is ～2×10⁷ atoms/s. About 5×10⁶ caesium atoms are recaptured in the UHV MOT.     

Effect of RF power on the properties of transparent conducting zirconium-doped zinc oxide films prepared by RF magnetron sputtering

Transparent and conducting zirconium-doped zinc oxide films with high transparency and relatively low resistivity have been successfully prepared by radio frequency (RF) magnetron sputtering at room temperature. The RF power is varied from 75 to 150W. At first the crystallinity and conductivity of the film are improved and then both of them show deterioration with the increase of the RF power. The lowest resistivity achieved is 2.07×10^-3\Omegacm at an RF power of 100W with a Hall mobility of 16cm²V^-1s^-1 and a carrier concentration of 1.95×10²⁰cm^-3. The films obtained are polycrystalline with a hexagonal structure and a preferred orientation along the c-axis. All the films have a high transmittance of approximately 92% in the visible range. The optical band gap is about 3.33eV for the films deposited at different RF powers.     

Unambiguously Resolving the Potential Neutrino Magnetic Moment Signal at Large Liquid Scintillator Detectors

Non-vanishing electromagnetic properties of neutrinos have been predicted by many theories beyond the Standard Model, and an enhanced neutrino magnetic moment can have profound implications for fundamental physics. The XENON1T experiment recently detected an excess of electron recoil events in the 1–7 keV energy range, which can be compatible with solar neutrino magnetic moment interaction at a most probable value of μ_v = 2.1 × 10-11μ_B.However, tritium backgrounds or solar axion interaction in this energy window are equally plausible causes.Upcoming multi-tonne noble liquid detectors will test these scenarios more in depth, but will continue to face similar ambiguity. We report a unique capability of future large liquid scintillator detectors to help resolve the potential neutrino magnetic moment scenario. With O(100) kton·year exposure of liquid scintillator to solar neutrinos, a sensitivity of μ_v 10-11μ_B can be reached at an energy threshold greater than 40 keV, where no tritium or solar axion events but only neutrino magnetic moment signal is still present.     

Passive magnetic shielded spin polarized electron source with optical electron polarimeter

A new GaAs(100) spin polarized electron source with an optical polarimeter, which is employed in the field of polarized electron and gas atom collision, is presented in detail. The apparatus is passive-magnetic-shielded by a box and a cylinder made of nickel--iron--molybdenum soft magnetic alloy without Helmholtz coil arrangement. And a uniformly distributed residual magnetic field of less than 5×10^-7,T is obtained near the collision area. The spin polarized electron beam is transmitted and focused onto collision point from photocathode by a set of electron optics with more than 25% transmission 95cm distance through an 1mm diameter aperture. Construction and operation of the apparatus, such as vacuum and magnetic shielding system, photocathode, laser optics, electron optics and polarimeter are discussed. The polarization of the spin polarized electron beam is determined to be 30.8\pm3.5% measured with a He optical polarimeter.     

Magnetoresistance and Kondo Effect in Nodal-Line Semimetal VAs_2

We performed calculations of the electronic band structure and the Fermi surface,measured the longitudinal resistivity ρxx(T,H),Hall resistivity ρxy(T,H),and magnetic susceptibility as a function of temperature at various magnetic fields for VAs₂ with a monoclinic crystal structure.The band structure calculations show that VAs₂ is a nodal-line semimetal when spin-orbit coupling is ignored.The emergence of a minimum at around11 K in ρxx(T) measured at H=0 demonstrates that some additional magnetic impurities(V⁴⁺,S=1/2)exist in VAs₂ single crystals,inducing Kondo scattering,evidenced by both the fitting of ρxx(T) data and the susceptibility measurements.It is found that a large positive magnetoresistance(MR) reaching 649% at 10 K and 9 T,its nearly quadratic field dependence,and a field-induced up-turn behavior of ρxx(T) also emerge in VAs₂,although MR is not so large due to the existence of additional scattering compared with other topological nontrivial/trivial semimetals.The observed properties are attributed to a perfect charge-carrier compensation,which is evidenced by both the calculations relying on the Fermi surface and the Hall resistivity measurements.These results indicate that the compounds containing V(3d³4s²) element can be as a platform for studying the influence of magnetic impurities to the topological properties.     

CALCULATION OF THE FINE STRUCTURE OF OXYGEN-LIKE IONS USING THE POLARIZATION POTENTIAL FUNCTION

We have calculated the forbidden transition energies and magnetic dipole transition probabilities of 2s²2p⁴(³P₁－³P₂) and 2s²2p⁴ (³P₀－³P₁) of oxygen-like isoelectronic sequences (Z=10－32) by a method of polarization potential correction. The transition energies show good agreement with experiment and are much better than the calculations in the literature. These results also illustrate that it is feasible to use the dipole expansion of the polarization potential to deal with some dynamic and non-dynamic effects in the central field approach. The relation of polarizability and cut-off radius with atomic number is discussed. We also give the fitted formula between the polarizability α₁ and atomic number Z as α₁=0.73429-9.56644×10^-4Z+7.43016×10^-5Z^{2-2.53298×10-6Z3+2.08306×10-8Z4.}     

Single crystal growth,structural and transport properties of bad metal RhSb_2

We have successfully grown an arsenopyrite marcasite type RhSb2 single crystal, and systematically investigated its crystal structure, electrical transport, magnetic susceptibility, heat capacity, and thermodynamic properties. We found that the temperature-dependent resistivity exhibits a bad metal behavior with a board peak around 200 K. The magnetic susceptibility of RhSb2 shows diamagnetism from 300 K to 2 K. The low-temperature specific heat shows a metallic behavior with a quite small electronic specific-heat coefficient. No phase transition is observed in both specific heat and magnetic susceptibility data. The Hall resistivity measurements show that the conduction carriers are dominated by electrons with ne = 8.62 × 10¹⁸ cm^-3 at 2 K, and the electron carrier density increases rapidly above 200 K without change sign. Combining with ab-initio band structure calculations, we showed that the unusual peak around 200 K in resistivity is related to the distinct electronic structure of RhSb_2. In addition, a large thermopower S(T) about -140 μV/K is observed around 200 K, which might be useful for future thermoelectric applications.     

Monte carlo simulation of magnetization and coercivity of free magnetic clusters

Based on Monte Carlo method, the oscillatory behaviour of the average magnetic moment as a function of the cluster sizes and the temperature dependences of magnetic moment with different sizes have been studied. It is found that the oscillations superimposed on the decreasing moment are associated with not only the geometrical structure effects but also the thermal fluctuation. The hystereses and thermal coercivities for free clusters with zero and finite uniaxial anisotropies have been calculated. The simulated thermal dependence of the coercivity is consistent with the experimental result, but does not fit the T^α law in the whole temperature range. It is evident that an easy magnetization direction and an anisotropy resulting from the spin configurations exist in the free clusters with the pure exchange interaction, which is also proved by the natural angle and energy distribution of clusters. A systematic theoretical analysis is also made to establish the relationship between natural angle and coercivity.     

Design and gamma sensitivity measurement of a novel dual-emitter vacuum Compton detector

A novel dual-emitter vacuum Compton detector (D-VCD) with higher gamma ray detecting efficiency is proposed. The emitters are made of Ta--Al clad metal. The gamma ray sensitivity is studied by Monte Carlo simulation using the MCNP code. A comparison between calculations and results measured by using the 1.25~MeV gamma ray of Co-60 is also performed. Experimental sensitivities for two sample D-VCDs with the same materials and structures are 1.92×10^ - 20 and 2.02×10^ - 20~C.cm²/MeV separately, which are consistent with the simulation result of 1.98×10^ - 20~C.cm²/MeV and are 4 times higher than that of VCD with a single Fe emitter. According to the simulation results, in a gamma energy range from 0.5 to 3~MeV, the maximum sensitivity variance for the D-VCD is less than 15%, and less than 5% in a range from 1 to 2~MeV in particular. The novel D-VCD is applicable to the detection of intense pulse gamma rays.     

Room-temperature ferromagnetism with high magnetic moment in Cu-doped AlN single crystal whiskers

Ferromagnetism is investigated in high-quality Cu-doped A1 N single crystal whiskers.The whiskers exhibit roomtemperature ferromagnetism with a magnetic moment close to the results from first-principles calculations.High crystallinity and low Cu concentrations are found to be indispensable for high magnetic moments.The difference between the experimental and theoretical moment values is explored in terms of the influence of nitrogen vacancies.The calculated results demonstrate that nitrogen vacancies can reduce the magnetic moments of Cu atom.     

Origin of the Downturn in Inverse Susceptibility Observed above the Curie Temperature in Perovskite Manganites

The measurement of low-field susceptibility X as a function of temperature T for La2/3Ca1/3MnO3 shows a significant downturn in 1/X(T) above the Curie temperature Tc, a behaviour generally observed in perovskite manganites. Such a downturn is argued to be due to the segregation of ferromagnetic clusters with larger spins in the paramagnetic matrix. Based on this consideration, a phenomenological expression for X(T) is proposed,in which the total susceptibility is assumed to be a sum of two susceptibilities arising from magnetic entities in the PM background and the FM clusters with T-dependent effective spins, respectively. The result is in good agreement with the experimental data obtained in La2/3Ca1/3MnO3.     

Magnetocaloric effect in Gd6Co1.67Si3 compound with a second-order phase transition

The magnetic properties and the magnetic entropy change AS have been investigated for Gd6Co1.67Si3 compounds with a second-order phase transition. The saturation moment at 5 K and the Curie temperature TC are 38.1μB and 298 K, respectively. The AS originates from a reversible second-order magnetic transition around TC and its value reaches 5.2 J/kg.K for a magnetic field change from 0 to 5T. The refrigerant capacity （RC） of Gd6Co1.67Si3 are calculated by using the methods given in Refs.[12] and [21], respectively, for a field change of 0 5T and its values are 310 and 440 J/kg, which is larger than those of some magnetocaloric materials with a first-order phase transition.     

A quantum explanation of the magnetic properties of Mn-doped graphene

Mn-doped graphene is investigated using first-principles calculations based on the density functional theory(DFT).The magnetic moment is calculated for systems of various sizes,and the atomic populations and the density of states(DOS)are analyzed in detail.It is found that Mn doped graphene-based diluted magnetic semiconductors(DMS)have strong ferromagnetic properties,the impurity concentration influences the value of the magnetic moment,and the magnetic moment of the 8×8 supercell is greatest for a single impurity.The graphene containing two Mn atoms together is more stable in the 7×7 supercell.The analysis of the total DOS and partial density of states(PDOS)indicates that the magnetic properties of doped graphene originate from the p–d exchange,and the magnetism is given a simple quantum explanation using the Ruderman–Kittel–Kasuya–Yosida(RKKY)exchange theory.     

High accuracy calculation of the hydrogen negative ion in strong magnetic fields

Using a full configuration-interaction method with Hylleraas-Gaussian basis function, this paper investigates the 1¹0⁺, 1¹(–1)⁺ and 1¹(–2)⁺ states of the hydrogen negative ion in strong magnetic fields. The total energies, electron detachment energies and derivatives of the total energy with respect to the magnetic field are presented as functions of magnetic field over a wide range of field strengths. Compared with the available theoretical data, the accuracy for the energies is enhanced significantly. The field regimes 3 < γ < 4 and 0.02 < γ < 0.05, in which the 1¹(–1)⁺ and 1¹(–2)⁺ states start to become bound, respectively, are also determined based on the calculated electron detachment energies.     

MAGNETIC AND ELECTRICAL PROPERTIES OF TWO POLYANILINE FAMILIES:PANI-H3PO4 and PANI-C4H6O6

We report a comparative study between two kinds of polyaniline, PANI-H₃PO₄ and PANI-C₄H₆O₆. We have measured the temperature dependence of the dc-conductivity σ_dc(T) and magnetic susceptibility χ_T(T). The structure of polyaniline was characterized by F ourier transform infrared technique, electron-spin-resonance and X-ray diffraction. Polyanil ine synthesized with phosphoric and tartaric acids leads to high magnetic suscep tibility χ_T(at T=295 K)≈10^-4 emu/mol.2rings. The dc-conductivity of both kinds of PANI shows a semiconductor behavior and follows the quasi one-dimensional variable-range-hopping model. A compa rison of the magnetic susceptibility shows greater electron localization in PANI-C₄H₆O₆, which is in agreement with the lower conductivity at room temper ature for PANI-C₄H₆O₆.     

First-principles calculations on the elastic and thermodynamic properties of NbN

<正>The elastic and thermodynamic properties of NbN at high pressures and high temperatures are investigated by the plane-wave pseudopotential density functional theory（DFT）.The generalized gradient approximation（GGA） with the Perdew-Burke-Ernzerhof（PBE） method is used to describe the exchange-correlation energy in the present work.The calculated equilibrium lattice constant a₀,bulk modulus B₀,and the pressure derivative of bulk modulus B₀’ of NbN with rocksalt structure are in good agreement with numerous experimental and theoretical data.The elastic properties over a range of pressures from 0 to 80.4 GPa are obtained.Isotropic wave velocities and anisotropic elasticity of NbN are studied in detail.It is indicated that NbN is highly anisotropic in both longitudinal and shear-wave velocities. According to the quasi-harmonic Debye model,in which the phononic effect is considered,the relations of（V-V₀）/V₀ to the temperature and the pressure,and the relations of the heat capacity C_V and the thermal expansion coefficientαto temperature are discussed in a pressure range from 0 to 80.4 GPa and a temperature range from 0 to 2500 K.At low temperature,C_V is proportional to T³ and tends to the Dulong-Petit limit at higher temperature.We predict that the thermal expansion coefficientαof NbN is about 4.20×10^-6/K at 300 K and 0 GPa.     

Electron-impact ionization cross section calculations for lithium-like ions

The electron-impact ionization of lithium-like ions C³⁺,N⁴⁺,O⁵⁺,Ne⁷⁺,and Fe2³⁺is studied using a combination of two-potential distorted-wave and R-matrix methods with a relativistic correction.Total cross sections are computed for incident energies from 1 to 10 times of ionization energy and better agreements with the experimental results are obtained in comparison with the theoretical data available.It is found that the indirect ionization processes become significant for the incident energy larger than about four times of the ionization energy.Contributions from the exchange effects along the isoelectronic sequence are also discussed and found to be important.The present method can be used to obtain systematic ionization cross sections for highly charged ions across a wide incident energy range.