Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 21∏u state of dimer 7Li2

The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311＋＋G（d,p） is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311＋＋G（d,p） are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.     

The first-principles study of ferroelectric behaviours of PbTiO3/SrTiO3 and BaTiOn/SrTiO3 superlattices

We have performed the first-principles calculation to investigate the origins of ferroelectricities and different po- larization behaviours of superlattices BaTiO3/SrTiO3 and PbTiO3/SrTiO3. The density of state （DOS） and electronic charge profiles show that there are strong hybridizations between atoms Ti and O and between atoms Pb and O which play very important roles in producing the ferroelectricities of superlattices BaTiO3/SrTiO3 and PbTiO3/SrTiO3. Ow- ing to the decline of internal electric field in SrTiO3 （ST） layer, the tetragonality and polarizations of superlattices decrease with increasing the fraction of SrTiO3 in the superlattices. We find that the polarization of PbTiO3/SrTiO3 is largerthan that of BaTiO3/SrTiO3 at the same ratio of components, because the polarization mismatch between PbTiO3 and SrTiO3 is larger than that between BaTiO3 and SrTiO3. The polarization and tetragonality are en- hanced with respect to those of bulk tetragonal BaTiO3 in the superlattices BaTiO3/SrTiO3, while the polarization and tetragonality are reduced with respect to those of bulk tetragonal PbTiO3 in superlattices PbTiO3/SrTiO3.     

可见/近红外光谱分析技术快速鉴别航天育种番茄

提出了利用可见/近红外光谱技术快速无损鉴别航天育种番茄品种的方法,采用偏最小二乘法对光谱特征信息进行提取,与神经网络结合建立番茄品种的鉴别模型.该模型将提取后的主成分作为神经网络的输入,加速了神经网络的训练速度.同时采用小波变换对大量光谱数据进行压缩,并结合神经网络建立番茄品种鉴别模型,该模型将压缩后的数据作为神经网络...     

Existence and Blowup of Solutions for Neutral Partial Integro-differential Equations with State-dependent Delay

In this paper, we study the existence and blowup of solutions for a neutral partial functional integro-differential equation with state-dependent delay in Banach space. The mild solutions are obtained by Sadovskii fixed point theorem under compactness condition for the resolvent operator, the theory of fractional power and α-norm are also used in the discussion since the nonlinear terms of the system involve spacial derivatives. The strong solutions are obtained under the lipschitz condition. In addition, based on the local existence result and a piecewise extended method, we achieve a blowup alternative result as well for the considered equation. Finally, an example is provided to illustrate the application of the obtained results.     

The ferroelectric and ferromagnetic characterization of CoFe2O4/Pb(Mg1/3Nb2/3)O3-PbTiO3 multilayered thin films

The multiferroic (PMN-PT/CFO)_n (n = 1,2) multilayered thin films have been prepared on SiO₂/Si(1 0 0) substrate with LNO as buffer layer via a rf magnetron sputtering method. The structure and surface morphology of multilayered thin films were determined by X-ray diffraction (XRD) and atom force microscopy (AFM), respectively. The smooth, dense and crack-free surface shows the excellent crystal quality with root-mean-square (RMS) roughness only 2.9 nm, and average grain size of CFO thin films on the surface is about 44 nm. The influence of the thin films thickness size, periodicity n and crystallite orientation on their properties including ferroelectric, ferromagnetic properties in the (PMN-PT/CFO)_n multilayered thin films were investigated. For multilayered thin films with n = 1 and n = 2, the remanent polarization Pr are 17.9 μC/cm² and 9.9 μC/cm²; the coercivity H_c are 1044 Oe and 660 Oe, respectively. In addition, the relative mechanism are also discussed.     

The magnetocaloric effect in Nd(Co1−xFex)12B6 alloys

The first-order phase transitions in NdFe₁₂B₆ and PrFe₁₂B₆ alloys give rise to giant values of magnetic entropy changes in relatively low field. However, the metastable nature of these alloys associates with a special procedure of preparation and considerable amount of impurities inevitably. By alloying NdFe₁₂B₆ with the iso-structural compound of NdCo₁₂B₆ appropriately, a Nd(Co_1−xFe_x)₁₂B₆ system which possesses the stable SrNi₁₂B₆-type structure can be obtained directly via the standard casting-and-annealing method. Remarkably improved thermal and magnetic reversibility are observed in the present system. The second-order phase transitions in NdCo₁₂B₆ alloy give rise to the relative cooling power, which is comparable with that of NdFe₁₂B₆ alloy around the ordering temperature.     

Intersubband absorption in strained AlGaN/GaN double quantum wells

The intersubband absorption of the four-energy-level system in strained AlGaN/GaN double quantum wells is calculated by considering the polarization effect and the strain modification on material parameters (e.g., the conduction band offset, the electron effective mass and the static dielectric constant). It is found that the electron wavefunctions mainly locate at the left well and penetrate into the left barrier. The absorption spectrum exhibits multiple peaks contributed by different transitions. The position and height of absorption peaks are not very sensitive to the structural parameters (i.e., composition and thickness) of the central barrier because of the strong built-in electric field. However, the coupling between two wells can be enhanced by strain modulation.     

溴到铷的类钠离子能级辐射跃迂几率和能级寿命

本文在多组态Dirac-Fock(MCDF)理论框架下计算了水窗波段(λ:23.3～43.8A,相当于Z:34～46)的溴到铷的类钠离子1s~22s~22p~6nlj(n=3～15,l=0～6)各能级能量及各能级n_il_ij_i—n_kl_kj_k(n_i≤6,n_h≤15)间的电偶极辐射跃迁几率,并由此得出可能产生软X射线激光跃迁(4f-5g,4d-5f,4f-6g,4d-6f)的激光上能级的寿命,把计算得到的跃迁波长与实验测量值进行比较,其相对误差小于0.35％。     

黑腔靶中超热电子特性研究

近几年来,在“神光”装置上进行了1.053μm激光与平面靶及一系列柱形黑腔靶相互作用实验。用一台多道滤波—荧光X光能谱仪(FFS)测得各种靶发射的超热X射线谱,由谱推导超热电子温度T_h和超热电子总能量E_h当照射靶单束激光能量E_(tar)为400～670J、脉宽τ=650～1150ps时,发现黑腔内明显存在两群服从Maxwell分布高能电子(T_h=35～45keV;T_(hh)=150～350kev),而且E_(he)占E_(tar)的份额为10％～12％。实验还表明:腔内的E_(he)与非线性过程特征量(SRS)有较好的线性关系,因此推断出腔内超热电子产生的主要机制是受激Raman散射。在相同照射条件下,黑腔靶产生的超热电子比平面靶严重。