Effects of oxygen vacancy location on the electronic structure and spin density of Co-doped rutile TiO2 dilute magnetic semiconductors

According to density functional theory （DFT） using the plane wave base and pseudo-potential, we investigate the effects of the specific location of oxygen vacancy （Vo） in a （Ti,Co）06 distorted octahedron on the spin density and magnetic properties of Co-doped rutile Ti02 dilute magnetic semiconductors. Our calculations suggest that the Vo location has a significant influence on the magnetic moment of individual Co cations. In the case where two Co atoms are separated far away from each other, when the Vo is located at the equatorial site of a Co-contained octahedron, the ground state of the two Co cations is d6（t3g↑, t23g ↓） without any magnetic moment. However, if the Vo is located at the apical site, these two Co sites have different ground states and magnetic moments. The spin densities are also observed to be modified by the exchange coupling between the Co cations and the location of Vo. Some positive spin polarization is induced around the adjacent O ions.     

氢化铒高温高压下的弹性及热力学性质

利用第一性原理平面波赝势密度泛函理论, 并结合准谐德拜模型, 计算了立方萤石结构ErH2在不同温度和压强下的体积、热膨胀系数、体弹模量和等体热容等弹性性质及热力学性质。在温度高于1 100 K的条件下,计算出的等体热容趋近于Dulong-Petit极限。得到了绝对零度、零压强下ErH2的该结构的晶格常数为0.523 2 nm,与实验值0.523 0 nm非常接近。由不同的原胞体积得出了该体系的单点能与原胞体积的关系的数据;从计算出的高压下的弹性常数,根据立方晶系的力学稳定性条件,推断出立方萤石结构ErH2的相变压力约为20 GPa。     

双荷子系统运动的经典解

根据力学理论和经典电磁理论研究双荷子系统的运动.列出双荷子系统的运动微分方程,导出运动积分,说明系统的对称性,包括SO(4)对称性;利用变分法逆问题方法,构造双荷子系统的Lagrange(拉格朗日)函数和Hamilton(哈密顿)函数;解出双荷子系统的运动规律.     

时滞离散网络模型的动力学分析与同步

复杂网络广泛存在于日常生活,首先,给出几类标准的网络模型;然后,利用稳定性控制方法设计并实现了具有时滞与非时滞耦合的复杂网络模型快速控制;最后,通过构造优化Lyapunov函数,讨论其模型的射影同步问题,得到了系统全局稳定的条件和有效的控制器,以实例数值验证其方法的可行性。     

抽象空间中非线性算子方程变号解的存在性研究

利用Banach空间中的锥理论和不动点定理讨论了非线性算子方程变号解的存在性,给出了E_u_0空间下非线性算子方程变号解至少有一个变号解、一个正解和一个负解的条件,并讨论了仅通过一个上解条件得出非线性算子方程变号解的存在性定理.     

例说独立性与不相关性的关系——兼说高等数学与概率统计的关系

本文讨论独立性与不相关性的关系,除了随机变量之间的独立性必定导致二个随机变量之间的不相关性外,以几个服从二元二点分布、二元均匀分布、二元指数分布、二元正态分布的二个随机变量之间的独立性与不相关性作为例子:说明独立性与不相关性之间的其他三种情形;不难发现,刻划独立性的是函数关系,刻划不相关性的是数字关系;由此,同时讨论高等数学与概率统计的关系,也列出了高等数学与概率统计之间的四种情形.     

求解不等式命题的另类方法

关于由两个不等号连接的不等式求解、证明以及与不等式有关的这类命题,都有一个共同的特征,那就是要思考和分析连接不等号的三个式子的大小关系．如果三个式子的大小关系形如a≤f（x）≤6,那么三个式子a、f（x）、b所对应的值就可看作数轴上的三个点,其中有两个定点（对应a、b）和一个动点（对应f（x））,当我们把这两个定点作为线段的端点,把这个动点作为线段的分点时     

First-principles investigation on the elastic stability and thermodynamic properties of Ti2SC

Using Vanderbilt-type plane-wave ultrasoft pseudopotentials within the generalized gradient approximation（GGA） in the frame of density functional theory（DFT）,we have investigated the crystal structures,elastic,and thermodynamic properties for Ti2SC under high temperature and high pressure.The calculated pressure dependence of the lattice volume is in excellent agreement with the experimental results.The calculated structural parameter of the Ti atom experienced a subtle increase with applied pressures and the increase suspended under higher pressures.The elastic constants calculations demonstrated that the crystal lattice is still stable up to 200 GPa.Investigations on the elastic properties show that the c axis is stiffer than the a axis,which is consistent with the larger longitudinal elastic constants（C 33,C 11） relative to transverse ones（C 44,C 12,C 13）.Study on Poisson＇s ratio confirmed that the higher ionic or weaker covalent contribution in intra-atomic bonding for Ti2SC should be assumed and the nature of ionic increased with pressure.The ratio（B/G） of bulk（B） and shear（G） moduli as well as B/C 44 demonstrated the brittleness of Ti2SC at ambient conditions and the brittleness decreased with pressure.Moreover,the isothermal and adiabatic bulk moduli displayed opposite temperature dependence under different pressures.Again,we observed that the Debye temperature and Gru篓neisen parameter show weak temperature dependence relative to the thermal expansion coefficient,entropy,and heat capacity,from which the pressure effects are clearly seen.     

Spectroscopic properties of thulium ions in bismuth silicate glass

A new type of bismuth silicate glass (Bi2O3-SiO2-ZnO-Al2O3-La2O3) doped with Tm2O3 is prepared by melt-quenching method. The thermal stability of the glass is examined by differential scanning calorimetry. No crystallization peak is found. Using the absorption and emission spectra, the absorption and emission cross-sections are calculated. Their maximum data are 2.9×10-21cm2 at 1663 nm and 4.7×10-21cm2 at 1826 nm, respectively. Using the Judd-Ofelt theory, the radiation transition probabilities and radiative lifetimes are obtained. The extended overlap integral method is applied to analyze energy transfer process among the Tm3+ ions. The transfer constants of cross-relaxation and energy migration among the Tm3+ ions at the 3H4 level are 7.60×10-40 and 14.98×10-40 cm6 /s, respectively. The critical transfer radius for cross-relaxation is 0.99 nm. The cross relaxation process is easy to realize and is favorable for obtaining ～2-μm laser.     

InAs/GaSb量子阱的能带结构及光吸收

采用八能带K-P理论以及有限差分方法,研究了沿[001]方向生长的InAs/GaSb二类断带量子阱体系的能带结构、波函数分布和对[110]方向线性偏振光的吸收特性.研究发现,通过改变InAs或GaSb层的厚度,可有效调节该量子阱体系的能带结构及波函数分布.计算结果表明,当InAs/GaSb量子阱的导带底与价带顶处于共振状态时,导带基态与轻空穴基态杂化效应很小,且导带基态与第一激发态的波函数存在较大的重叠,导带基态与第一激发态之间在布里渊区中心处的跃迁概率明显大于导带底与价带顶处于非共振状态时的跃迁概率.研究结果对基于InAs/GaSb二类断带量子阱体系的中远红外波段的新型级联激光器、探测器等光电器件的设计具有重要意义.