Study of the excitation properties of the Si3O2 cluster under an external electric field

The structure of the Si₃O_x (x=2, 3) cluster is investigated; we find that the geometry of Si₃O₂ is similar to that of Si₃O₃ except for the oxygen-deficient defect structure (Si-Si band) which exists only in the Si₃O₂ cluster. It is known that oxygen-deficient defects are used to explain visible luminescence (especially blue, purple and ultraviolet light) from silicon-based materials, which are directly bound up with the excited states of the molecules. Therefore the excitation properties of the two clusters are also studied. Our results show that the absorption spectrum of Si₃O₂ is concentrated in the visible light region. In contrast, the absorption spectrum of Si₃O₃ is mainly located in the ultraviolet light region. The calculations are perfectly consistent with experimental data and also support the theory of oxygen-deficient defects.     

闪锌矿GaN弹性性质、电子结构和光学性质外压力效应的理论研究

采用基于密度泛函理论(DFT)的第一性原理平面波赝势方法,结合广义梯度近似(GGA)下的RPBE和局域密度近似(LDA)的CA-PZ交换-关联泛函对闪锌矿结构的GaN在高压的性质进行了系统研究. 计算结果表明:弹性常数、体模量、杨氏模量和能隙都具有明显的外压力效应,计算结果与实验值和理论值很好的符合. 同时利用计算的能带结构和态密度系统分析了GaN的介电函数、折射率、反射率、吸收系数和能量损失函数等光学性质及其外压力效应. 分析结果为GaN的设计与应用提供了理论依据. 关键词： 第一性原理计算 电子结构 光学性质 闪锌矿GaN     

二氧化钛分子电致发光激发特性研究

采用密度泛函B3P86方法优化得到了沿分子平面不同外电场作用下TiO₂分子的基态稳定构型, 在优化构型下利用杂化CIS (CI-Singles)-B3P86方法在6-311＋G*基组水平上, 研究了不同外电场下TiO₂分子前六个激发态的激发能和跃迁波长等激发特性. 研究结果表明, TiO₂分子多个激发态满足偶极跃迁定则, 跃迁光谱对应多个峰值, 在分子水平上, 可以增大利用太阳光的比例. 在外电场作用下, 能隙随电场的增大而减小, 电子易从最高占据轨道跃迁到最低空轨道形成空穴, 各个激发态跃迁波长均有随电场增大发生红移的趋势, 最长589 nm, 因而利用外电场可以控制材料的发光光谱范围在可见光区域扩展.     

Calculations of the dynamic dipole polarizabilities for the Li~+ ion

The B-spline configuration-interaction method is applied to the investigations of dynamic dipole polarizabilities for the four lowest triplet states(2~3S,3~3S,2~3P,and 3~3P) of the Li~+ ion.The accurate energies for the triplet states of n~3S,n~3P,and n~3D,the dipole oscillator strengths for 2~3S(3~3S)→n~3P,2~3P(3~3P)→n~3S,and 2~3P(3~3P)→n~3D transitions,with the main quantum number n up to 10 are tabulated for references.The dynamic dipole polarizabilities for the four triplet states under a wide range of photon energy are also listed,which provide input data for analyzing the Stark shift of the Li~+ ion.Furthermore,the tune-out wavelengths in the range from 100 nm to 1.2 μm for the four triplet states,and the magic wavelengths in the range from 100 nm to 600 nm for the 2~3S→3~3S,2~3S→2~3P,and 2~3S→3~3P transitions are determined accurately for the experimental design of the Li~+ ion.     

Population coherent control of Rydberg potassium atom via adiabatic passage

The time-dependent multilevel approach(TDMA) and B-spline expansion technique are used to study the coherent population transfer between the quantum states of a potassium atom by a single frequency-chirped microwave pulse.The Rydberg potassium atom energy levels of n=6-15,l=0-5 states in zero field are calculated and the results are in good agreement with other theoretical values.The time evolutions of the population transfer of the six states from n=70 to n=75 in different microwave fields are obtained.The results show that the coherent control of the population transfer from the lower states to the higher ones can be accomplished by optimizing the microwave pulse parameters.     

Phase shift of the population oscillation and population trapping

Using our recently developed time-dependent multilevel approach, we have calculated the phase shift of the population oscillation of the excited potassium atom in frequency-modulated fields when the modulation amplitude is suddenly changed. The numerical results are in good agreement with the measurements. A new way of realizing population trapping is suggested.     

碳分子线基态特性理论研究

从第一原理出发,利用密度泛函理论B3LYP系统研究了碳分子线Cn(n＝3～10)的电子结构特性.对优化结果分析发现,由于离域效应的作用,当n为奇数时,分子线基态为单重态,反之,当n为偶数时,三重态为其稳定的基态.对其电子结构分析可得,随着n的增加,体系能量逐渐降低;同时本文确定了分子线体系最高占据轨道HOMO能量EH、最低未占据轨道LUMO能量EL与n的关系式,即EHn-2＜EHn＜EHn+2,ELn-2＞ELn＞ELn+2.因而碳分子线的费米能级会表现出特有的奇偶性.该工作将有利于准确认识分子器件的伏安特性,设计出良好性能的分子器件.     

H^＋与He原子碰撞中电子俘获截面的BIB方法计算

用考虑边界修正的一级玻恩畸变波方法（ＢＩＢ）计算了质子与Ｈｅ原子碰撞中的电子俘获面。结果表明在所关心的能区（１００ｋｅＶ～２４００ｋｅＶ）与实验结果较好地一致     

太赫兹场中里德堡铷原子的相干操控

采用含时多态展开方法研究了太赫兹场中里德堡铷原子布居数迁移的动力学过程,计算了一个太赫兹脉冲序列与三能级里德堡铷原子系统相互作用后的布居数分布,以及多脉冲序列对多量子态里德堡铷原子系统的相干操控,给出了同一主量子数n中不同角量子数l态布居数的含时演化过程.结果表明:通过优化太赫兹脉冲序列参数,铷原子布居数可由初态被抽运到较高的目标态,在太赫兹频率范围实现里德堡原子的操纵与控制.