High-throughput computational material screening of the cycloalkane-based two-dimensional Dion—Jacobson halide perovskites for optoelectronics

Two-dimensional (2D) layered perovskites have emerged as potential alternates to traditional three-dimensional (3D) analogs to solve the stability issue of perovskite solar cells. In recent years, many efforts have been spent on manipulating the interlayer organic spacing cation to improve the photovoltaic properties of Dion—Jacobson (DJ) perovskites. In this work, a serious of cycloalkane (CA) molecules were selected as the organic spacing cation in 2D DJ perovskites, which can widely manipulate the optoelectronic properties of the DJ perovskites. The underlying relationship between the CA interlayer molecules and the crystal structures, thermodynamic stabilities, and electronic properties of 58 DJ perovskites has been investigated by using automatic high-throughput workflow cooperated with density-functional (DFT) calculations. We found that these CA-based DJ perovskites are all thermodynamic stable. The sizes of the cycloalkane molecules can influence the degree of inorganic framework distortion and further tune the bandgaps with a wide range of 0.9—2.1 eV. These findings indicate the cycloalkane molecules are suitable as spacing cation in 2D DJ perovskites and provide a useful guidance in designing novel 2D DJ perovskites for optoelectronic applications.     

Am原子及其离子Amq+(q=1~6)的K,L,M-X射线跃迁能和跃迁几率的理论研究(英文)

使用基于Dirac-Hartree-Fock方法的Grasp2K程序包,计算了Am原子及离子的K,L,M-X射线的跃迁能和跃迁速率。在计算中,包括了Breit相互作用、真空极化和自能等重要效应。目前研究结果与已有的其他实验和理论结果相对误差约为0.04%。此外,我们还首次计算了从Am1+到Am6+离子的K,L,M-X射线的跃迁能和跃迁速率。相对于中性原子,来自低离化态的跃迁能相对于中性的相应跃迁线的能量仅有轻微的偏移,这反映出外层电子几乎不影响内壳层的跃迁性质。Transition energies and rates of K, L, and M X-ray lines from electric-dipole transition of americium have been calculated using GRASP2K code based on the Dirac-Hartee-Fock method. The effects of the Breit interaction, vacuum polarization and self energy were taken into account. It is found that the present results agree within 0.04% with other experimental and theoretical values. Furthermore, we also calculated transition energies and rates of the K-, L-, and M-shell hole states of americium ions with charge states Am1+-Am6+ for the first time. It is found that the transition energies and rates change slightly relative to the corresponding results of americium atoms, which indicates that the outermost electrons can hardly affect inner-shell transition properties.     

离子束次级辐射对春麦的诱变效应

利用中能重离子束辐照生物靶材料时产生的中子、γ射线和次级碎片等次级辐射对春麦种子进行辐照 ,然后通过田间试验和实验室的分析测定 ,得到了 M1代植株的变化 . (1 )在生物学性状中 ,穗粒数、小穗数、千粒重、穗粒重、小穗密度和有效分蘖数变异率较大 ;(2 )除 SOD活性外 ,POD活性、CAT活性、MDA含量和蛋白质含量的变异率也较大 ;(3 )休眠种子和萌发种子辐照M1代在生物学性状的变化上存在很大的差异 ;(4)两个春麦材料的辐射敏感性差异明显 .由此表明 ,兰州重离子加速器辐照终端在进行生物学实验时产生的次级辐射是可能利用的诱变源. Secondary radiation such as neutrons, high energy light particees, γ rays is produced when ion beams with medium energy irradiate biological materials. Spring wheat was placed in radiobiological experiment area(irradiation terminal L2) to expose to the secondary radiation. The variation of M1 generation of the wheat seeds was obtained through test in the fields and measuremeat in laboratery: (1) There were very high variation rates in grain number, number of small...     

微分光谱连续小波系数估测雅氏落叶松尺蠖危害下的落叶松失叶率

害虫引起的林木失叶会严重威胁森林健康。森林虫害遥感监测与评价中快速、准确获取失叶信息十分重要。基于此,针对雅氏落叶松尺蠖引起的落叶松失叶灾象,在蒙古国开展受害林木光谱测量和失叶率估测试验。首先通过光谱实测数据的处理,得到微分光谱反射率（DSR,对光谱反射率求一阶导数）和微分光谱连续小波系数（DSR-CWC,利用Biorthogonal,Coiflets,Daubechies和Symlets等4种小波系的36个母小波基函数对DSR进行连续小波变换）,分析DSR和DSR-CWC对失叶率的敏感性,进而借助MATLAB的Findpeaks（Fp）函数自动寻找DSR和DSR-CWC的敏感波段并确定其对应的敏感特征,然后利用连续投影算法（SPA）对敏感特征进行降维处理,最后利用敏感特征建立偏最小二乘回归（PLSR）和支持向量机回归（SVMR）失叶率估测模型,并与逐步多元线性回归（SMLR）模型进行比较。研究结果表明：①DSR-CWC与DSR相比,对失叶率变化的敏感性更显著且敏感波段亦较多,其敏感波段主要分布于三个吸收谷（440～515,630～760和1 420～1 470 nm）和三个反射峰（516～620,761～1 000和1 548～1 610 nm）范围内。说明DSR-CWC能够增强光谱反射和吸收特征。②Fp与SPA结合模式（Fp-SPA）不仅能够快速、客观选择敏感特征,而且对特征有效降维,是一种光谱敏感特征选择的有效方法。③4种小波系的最优母小波基分别为bior2.4,coif2,db1和sym6,其中db1的失叶率估测性能最稳定,精度最高。④对DSR进行连续小波变换能够提高失叶率估测精度,在DSR-CWC中db1-PLSR模型（R2_M=0.934 0,RMSE_M=0.089 0）提高的最为显著,比DSR-PLSR的R2_M提高了0.047 5并且比DSR-PLSR的RMSE_M降低了0.024 9。⑤利用DSR-CWC建立的PLSR和SVMR模型估测精度类似,其精度优于SMLR模型。可见,DSR-CWC比DSR失叶率估测更有潜力,可为森林虫害遥感监测中提供重要参考。     

Electron-impact single ionizaiton for W~(4+) and W~(5+)

Electron-impact single ionization cross sections for W~(q+)(q = 4–5) were calculated using the flexible atomic code(FAC) in the level-to-level distorted-wave method, considering the explicit branching ratio. The calculated cross sections are compared with the available theoretical and experiment results in detail. In the case of the contribution from the same channles as the available theoretical results, all of the calculated ionization cross sections agree with the experimental measured cross sections. But the present calculated results are larger than the experimental measurement when all channels contributions are included. Some important channels excitation autoionization(EA) contributions, such as the excitation to higher higher nl subshell from 4 f and 5[s,p], were not included into the available theoretical calculation. In general, the distorted-wave(DW) results are overestimated.     

碳离子辐照细胞的相对生物学效率

研究了传能线密度(LET)≥125.5keV/μm的碳离子辐照小鼠黑色素瘤B16、人的宫颈癌HeLa、中国仓鼠肺V79、人的肝癌SMMC-77214种细胞的相对生物学效率(RBE).得到了当LET=125.5keV/μm时,RBE依赖于细胞种类并随细胞存活水平的升高而增加的关系,以及当LET≥125.5keV/μm时,RBE随着LET的增大而变小的关系.     

Development of high purity niobium used in SRF accelerating cavity

Niobium is widely used in SRF (Superconducting Radio Frequency) cavities due to its excellent superconductivity and workability. With the continuous development of technology, higher demands of material are raised. One of the key issues is that RRR (Residual Resistance Ratio) of the Nb material should be more than 300, which requires that the Nb ingot have even higher RRR. This article introduces the development and the experimental results of high purity niobium in OTIC in Ningxia (Ningxia Orient Tantalum Industry Co. Ltd.), and the test results of the single cell TESLA (Tera Electron volt energy Superconducting Linear Accelerator) shaped cavity manufactured by Peking University using Nb material from OTIC.     

Xe I原子6s[3/2]2亚稳态寿命的理论研究

利用多组态Dirac Fock(MCDF)理论方法 ,系统地研究了延迟和相关效应对中性XeI原子5p56s[3/ 2 ]2—5p61S0 (M2 )辐射跃迁的影响 ,给出了亚稳态 6s[3/ 2]2的辐射寿命.与最新的磁光阱实验观测结果比较,目前的计算不仅大大提高了理论计算的精度 ,而且解释了实验和以往理论偏差非常大的原因. The recent high precision measurement on the lifetime of metastable 6s state of atomic xenon shows a difference with previous prediction by a factor of 2-3. In the present work, a new theoretical method which can systematically treat relaxation and correlation effects on the basis of the MCDF method is used to study the M2 transitions between the 5p 56s and 5p 6 configurations. By including the correlation contributions of the single and double excitations from the 5l subshells...     

低能离子注入小麦种子胚内的射程分布

采用110keV56Fe1+离子束垂直注入小麦种胚后,将小麦沿腹面的纵沟掰开,形成剖面,将剖面水平朝上粘贴在金属铜托上,用扫描电镜在剖面上从胚表面向纵深进行点分析,测定不同深度上由Fe元素激发出的特征X射线强度,由此得到了该种离子注入小麦胚内的最大射程约5μm,最可几射程为0.935μm.并对这种低能离子注入作物种子能诱发突变的机理进行了详细讨论. After embryo of wheat seed was right implanted by 110 keV 56Fe1+ions, the seed was broken into two parts by hand along its abdomen trench to form two cross sections. A half seed was pasted on a metal holder in keeping the cross section upwards horizontal. Spot analyses were carried out from embryo surface towards depth on the cross section under SEM and the intensity of characteristic X rays induced by electrons in Fe elements of the embryo was measured. From this, the maximum range of the ionsi...     

Breit相互作用对类氦离子亚稳态1s2s3S1电子碰撞激发截面的影响

利用新近发展的基于全相对论扭曲波方法研究电子-离子碰撞激发过程的计算程序,通过对Breit相互作用的考虑,计算了类氦等电子序列离子从亚稳态1s2s3S1激发2s电子到n=2,3壳层的电子碰撞激发截面;研究了不同入射电子能量时Breit相互作用对碰撞激发截面的影响,进一步总结了沿等电子序列变化时,Breit相互作用对截面影响的一般规律.部分计算结果与实验结果进行了比较,得到了很好的一致性.