(NH4)Bi2(IO3)2F5: An Unusual Ammonium‐Containing Metal Iodate Fluoride Showing Strong Second Harmonic Generation Response and Thermochromic Behavior

An ammonium‐containing metal iodate fluoride compound, (NH₄)Bi₂(IO₃)₂F₅, featuring a two‐dimensional double‐layered framework constructed by [BiO₂F₅]^6? and [BiO₄F₄]^9? polyhedra, as well as [IO₃]^? groups, was successfully synthesized. The well‐ordered alignment of these SHG‐active units leads to an extraordinary strong SHG response of 9.2 times that of KDP. Moreover, this compound possesses a large birefringence (Δn=0.0690 at 589.3 nm), a wide energy band gap (E_g=3.88 eV), and a high laser damage threshold (LDT; 40.2×AgGaS₂). In particular, thermochromic behavior was observed for the first time in this type of compound. Such multifunctional crystals will expand the application of nonlinear optical materials.     

二元光学在光学观测轰炸瞄准中的应用研究

光学观测瞄准是大中型轰炸机主要的对地攻击瞄准方式,其光学系统一般采用望远式光学系统,这就要求光学系统能满足可见光和近红外光两个光谱波段。根据国内大中型轰炸机光学观测瞄准系统的主要缺陷,结合光学观测瞄准的实际,探讨了基于二元光学的光学观测系统的组成结构和瞄准原理,分析了可见光波段混合目镜的光学性能、谐衍射物镜的衍射效率以及近红外光波段光学系统的像质,推导了横偏棱镜调平误差引起的瞄准误差的数学表达式,并对设计的合理性进行了验证。     

Comment on: “Entanglement in three coupled oscillators” [Phys. Lett. A 384 (2020) 126134]

In this comment we analyze a method for the solution of the eigenvalue equation for three coupled harmonic oscillators proposed recently. We argue that the authors did not obtain the frequencies and coordinates of the normal modes that make the Hamiltonian operator diagonal but merely six transcendental equations for the relevant parameters that they did not attempt to solve. We derive the conditions for the existence of bound states that the authors did not appear to be able to obtain probably because of the complexity exhibited by those equations.     

On the derivation of the entropy of ideal quantum gases confined in a three-dimensional harmonic potential

In this work,the entropy functions of ideal quantum gases in a three-dimensional harmonic trap are analytically calculated using temperature as an explicit variable.Afterward,the applicability of the analytical formulas is validated by comparison with the numerical calculation.The results illustrate that the obtained functions could be applied for the whole temperature regime with a maximum relative deviation of less than 7.5%in the vicinity of the critical temperature Tcin the case of Bose gases.Meanwhile,for Fermi gases,although the analytical formula fits well at very low-and high-temperature regimes,it cannot be applied at temperature in the range[0.3-0.5]T_F,where T_F is the Fermi temperature.In addition,the consistency between our formulas and classical ones at significantly high temperatures is also discussed.     

Mn2+、N2-共掺杂Zn2GeO4晶体电子结构和光学性质的研究

采用基于密度泛函理论的平面波超软赝势方法对本征Zn2GeO4,Mn2+掺杂Zn2GeO4,Mn2+/N2-共掺杂Zn2GeO4超晶胞进行了几何结构优化,计算了掺杂前后体系的晶格常数、能带结构、态密度和光学性质。结果表明,Mn离子掺入后,Mn离子3d轨道与O离子2p轨道之间有强烈的轨道杂化效应,掺杂系统不稳定,而Mn/N离子共掺后,Mn离子和N离子之间的吸引作用克服了Mn离子之间的排斥作用,能够明显地提高掺杂浓度和体系的稳定性。光学性质计算结果表明,Mn离子与N离子共掺杂能改善Zn2GeO4电子在低能区的光学跃迁特性,增强电子在可见光区的光学跃迁;吸收谱计算结果显示,Mn离子与N离子掺入后体系对低频电磁波吸收增加。     

Effect of Zr concentration on the mechanical and thermodynamic properties of NbIr3 intermetallic compounds from theoretical estimations

ABSTRACT

The iridium is an important metal which has excellent resistance to corrosion at high temperature. L1₂ intermetallic compounds i.e. Ir₃Nb and Ir₃Zr, with similar lattice parameters are ideal for working at high temperature. They are fully soluble due to their low lattice misfit. A first-principle investigation into the effect of doping Zr with different concentrations on the electronic structure, mechanical and thermodynamic properties of NbIr₃ has been studied to prompt the development of novel high-temperature materials. Nine Zr_xNb_8?xIr₂₄ compounds are carefully considered. The results show that adding Zr into these compounds can strengthen their structural stability and ductility. Nevertheless, it reduces the elastic modulus and elastic stiffness. Simultaneously, with the increase of Zr content, the thermodynamic properties of these compounds decrease. It is also found that the changes of elastic modulus are mainly attributed to the variations of bonds in these compounds.     

First-principles calculation of core-level binding energy shift in surface chemical processes

Combined with third generation synchrotron radiation light sources, X-ray photoelectron spectroscopy (XPS) with higher energy resolution, brilliance, enhanced surface sensitivity and photoemission cross section in real time found extensive applications in solid-gas interface chemistry. This paper reports the calculation of the core-level binding energy shifts (CLS) using the first-principles density functional theory. The interplay between the CLS calculations and XPS measurements to uncover the structures,...     

U原子和CO反应机理的第一性原理的理论研究

在有关实验结果的基础上提出了U原子和CO分子的各种可能反应通道, 然后采用第一性原理对反应通道上的各物种的几何构型、谐振频率以及总能量进行了计算和研究, 计算结果表明, 初级和次级反应的稳定产物分别为CUO和(η²-C₂)UO₂. 提出了最可能反应通道为U原子以C端或侧位进攻CO分子引起反应, 并用分子轨道理论解释了该反应机理.     

非线性光学研究水及电解质水溶液界面——空气/电解质水溶液界面特定阴阳离子效应

水及电解质溶液界面在物理、化学、环境及生物等各种过程中扮演着至关重要的角色。百年来科学家用各种实验及理论方法研究水及电解质溶液界面,试图理解其界面的结构及动力学。最近的实验和理论研究表明离子能够影响电解质水溶液界面结构,可极化性大的阴离子甚至会在界面富集。本文综述了我们研究组近年来利用二阶非线性光学方法--非共振的二次谐波与和频振动光谱研究水及电解质溶液界面的进展。首先我们研究了空气/纯水界面非共振二次谐波信号的来源,研究结果证明了空气/纯水界面非共振二次谐波信号完全可以归结为电偶极贡献,为此方法在电解质溶液界面的研究奠定了基础。同时,用偏振及对称性分析对空气/纯水界面和频振动光谱峰进行了归属,提供了纯水/空气界面结构新的物理图像。在此基础上,我们对几种电解质水溶液界面进行了深入研究,结果证明不仅可极化性大的离子会在水界面富集,并使界面层增厚,可极化性小的阴离子对界面层厚度也有影响,甚至阳离子也会在一定程度上影响界面水分子结构。