Random matrices applied to superconductivity in nano-particles

In this paper we introduce an approach in which the random matrices are applied to superconducting nano-particles, and obtain the effects of enhancement and attenuation simultaneously. We also explore the influence of magnetic fields on the superconductivity and the condensation energies in nano-particles. Comparisons with other models and some experimental results are given.     

The heat capacity of small metallic grains studied by the random matrices theory

The random matrices theory is applied to a study of the heat capacity of small metallic grains. The numerical calculations indicate that the level distribution and the difference between the particles respectively with an even and an odd numbers of electrons are important for the heat capacity of the small metallic grains at a low temperature and the level correlation mainly affects the heat capacity at a high temperature.     

纳米量级超导Al粒子在磁场中的Zeeman分裂

用随机矩阵理论对BCS理论中的自洽方程进行修正.由此得到的新自洽方程能合理地描述纳米量级Al粒子的超导电性.更进一步论证在外磁场作用下,s>0态由于Zeeman效应得出了实验中已观测到的超导增强效应. 关键词： 纳米粒子 超导电性 Zeeman分裂     

Ca0.5Sr0.5TiO3弹性和热学性质的第一性原理研究

利用能量最小原理, 确定了Ca_0.5Sr_0.5TiO₃晶体中4c位置的Ca/Sr原子对称分布, 建立了Ca_0.5Sr_0.5TiO₃稳定的晶体结构, 在此基础上利用基于密度泛函理论第一性原理的平面波超软赝势方法, 采用局域密度近似和广义梯度近似函数, 计算了Ca_0.5Sr_0.5TiO₃的晶格参数、弹性常数、体弹模量、剪切模量、杨氏模量、泊松比, 并基于Christoffel方程的本征值研究了平面声波的特征, 基于Cahill和Cahill-Pohl模型研究了最小热导率的特征. 计算结果表明: Ca_0.5Sr_0.5TiO₃晶格参数和实验值很接近, 体弹模量大于剪切模量, [100], [010], [001]晶向的杨氏模量、泊松比、普适弹性常数(A^U)以及杨氏模量三维图均显示了弹性各向异性; 平面声波在(010), (001)平面呈现各向异性, 在(100)平面呈现各向同性, 平面声波大小与平均横波和平均纵波的数值很接近. Cahill模型最小热导率在各平面呈现各向同性, Cahill-Pohl模型最小热导率在高温时趋于恒定. 准谐德拜模型下Ca_0.5Sr_0.5TiO₃ 晶体的摩尔热容和热膨胀系数与CaTiO₃晶体的接近, 并且高温下具有稳定的热膨胀性能. 计算所得禁带宽度为2.19 eV, 导带底主要是Ti-3d与O-2p态电子贡献; 由电荷布居和电荷密度图理论证实Ca_0.5Sr_0.5TiO₃具有稳定的Ti-O八面体结构.     

超小金属粒子的热力学性质

超小金属粒子系综的热力学性质受到分离电子能级分布和能级关联的影响。在考虑能级统计后，数值计算了含有奇数或偶数个电子的超小金属粒子正则系综的电子比热和自旋磁化率，并讨论了其低温和高温特征。作为例子，本文数值纳米铝粒子的电子比热和自旋磁化率。     

准粒子特征与奇奇核的能谱统计

用粒子转子理论模型计算奇奇核⁸⁴Y的能谱,通过分析能谱的最近邻能级间距分布函数和能谱刚性度的变化特点,研究了准粒子特征对奇奇核⁸⁴Y能谱统计特点的影响,发现奇奇核⁸⁴Y的能谱总体上接近混沌;在采用的理论模型中,准粒子特征通过反冲项和科氏力作用项影响能谱,同时能谱具有随着费米能和能隙参量的减小从接近混沌逐渐转变到接近规则的特点 关键词： 奇奇核 粒子转子模型 准粒子特征 能谱统计 NNS分布函数 能谱刚性度     

粒子–转子模型与奇奇核的能谱统计分析

用轴对称粒子–转子理论模型计算奇奇核⁸⁴Y低自旋下的能谱,研究了能谱的最近邻能级间距分布和能谱刚性度随自旋的变化规律,并对该模型中特定形式的质子–中子相互作用和科氏力作用对能谱统计特征的影响作了分析.     

Effect of pressure on the elastic properties and optoelectronic behavior of Zn_4B_6O_(13): First-principles investigation

The hydrostatic-pressure-dependent mechanical stability and optoelectronic behavior of Zn_4B_6O_(13)(ZBO) are calculated using the exchange-correlation functional Perdew–Burke–Ernzerhof generalized gradient approximation and the hybrid functional PBE0 based on density functional theory. The calculated and experimental unit cell volumes and Vickers hardness of ZBO at zero pressure agree well. ZBO is mechanically stable under the critical pressure of 52.98 GPa according to the generalized stability criteria. Furthermore, Young's modulus and Vickers hardness decrease with increasing hydrostatic pressure. The strength and type of ZBO bonds are investigated by population and electron density difference. The electronic structure at zero pressure reveals that ZBO is an indirect band gap semiconductor, and the calculated 5.62-e V bandgap coincides well with the 5.73-e V experimental value, highlighting the success of the hybrid functional PBE0 calculations of electronic properties. The band gap almost increases as a second-order polynomial of pressure, and the indirect nature does not change with the applied external pressure. The optical reflectivity and absorption coefficient show that ZBO is an excellent ultraviolet photodetector. Our calculation results suggest that the elastic and optical properties of ZBO are highly stable over a wide pressure range.     

高压下LiNbO_3晶体电子结构与光学性质的第一性原理研究

利用基于密度泛函理论的第一性原理超软赝势平面方法研究了外界压强对LiNbO_3晶体态密度,能带结构,电荷密度以及光学性质的影响.能带结构计算表明,价带顶主要由O-2p和Nb-4d态电子贡献,导带底主要由Nb-4d态电子贡献,且带隙随着压强的增加而线性增大.利用复介电函数计算了LiNbO_3晶体在不同压强下光学性质的折射率、反射率、吸收函数,能量损失函数以及光电导率.研究发现:外界压强大于10GPa时,静态折射率保持不变,随外界压强的增加,反射率、吸收函数以及光电导率区间有一定程度的拓宽,损失函数峰发生"蓝移".研究表明,外界高压可以有效调控LiNbO_3晶体的电子结构和光学性质,为LiNbO_3晶体的高压应用提供了有益的理论依据.