二维非极性晶体中声学激子的性质

本文研究了二维非极性晶体中通过形变势与声学声子强、弱耦合激子的性质,采用线性组合算符和简单的么正变换,得到了强、弱耦合情形的非极性晶体中表面激子的有效哈密顿量、激子的自陷能和电子—空穴通过形变势与声子作用诱生的作用势表示为电子(空穴)一声子耦合参量α_1(α_2)的降幂级数,其首项为α_1(α_2)的一次方。     

强耦合极性晶体中激子的基态能量

本文采用线性组合算符的方法讨论强耦合极性晶体中激子的内部运动,对Wannier激子导出了激子内部运动的有效哈密顿量。激子的自能表示为耦合参数α的降幂级数,其首项为一次项。激子内部有效作用势与耦合参数α等有关。     

极性晶体中强耦合激子的有效质量

本文采用Huybrechts的线性组合算符和Tokuda的拉格朗日乘子法,导出了极性晶体中强耦合Wannier激子的有效哈密顿量,得到了有效质量和激子—声子耦合常数的关系。     

极性晶体中界面强耦合激子的性质

采用线性组合算符和变分法研究了极性晶体中激子与IO声子强耦合、与LO声子弱耦合体系的基态能量,推导出了激子的自陷能和诱生势的表达式,并以AgCl/AgBr晶体为例进行了数值计算。结果表明,轻空穴激子的自陷能不仅与激子的坐标z有关,而且电子—空穴间距离ρ对激子自陷能的影响也十分显著;轻空穴激子和重空穴激子的诱生势不仅与电子—空穴间距离ρ有关,而且激子距离晶体界面的位置z对诱生势的影响也十分显著。     

强耦合压电晶体中激子质量的重正化

本文研究压电晶体中强耦合激子的性质。采用线性组合算符和护格朗日乘子法,导出了强耦合情况下的压电激子的有效哈密顿量,得到了强耦合激子的重正化质量。     

强耦合一维激子的基态有效哈密顿量

本文讨论一维晶体中强耦合激子通过形变势和光学声子的相互作用,导出了激子基态的有效哈密顿量。     

一维激子-光学声子系统

本文讨论一维晶体中激子通过形变势和光学声子的相互作用,分别导出强,弱耦合激子基态的有效哈密顿量和重正化有效质量。在强耦合情况下,一维激子的自能及重正化有效质量是α的降幂级数,其首项为α的一次方。在弱耦合情况下,一维激子的自能及重正化有效质量是α的一次函数。     

多原子极性晶体中的激子

本文采用顾世洧研究体内激子的方法讨论多原子极性晶体中的激子。采用微扰法,导出了激子的有效哈密顿量,其中包括不同支 LO 模与电子耦合的贡献,而且还存在不同支 LO 模间相互作用所贡献的附加项。     

多原子极性晶体中强耦合表面极化子的内部激发态

研究多原子极性晶体中强耦合表面极化子内部激发态的性质 ,采用线性组合算符和么正变换方法计算多原子极性晶体中强耦合表面极化子的第一内部激发态的能量     

非极性晶体中的声学形变势激子

本文采用顾世洧研究激子所采用的方法,研究了非极性晶体中纵声学振动通过形变势对激子性质的影响。在忽略反冲效应中虚声子间的相互作用的近似下,导出了激子的基态能量,有效质量,约化质量和内部势能。发现激子的自能与晶体中电子和空穴的质量比以及导带底和价带顶的形变势常数有关,并且就几种特殊情况作了讨论。     

表面激子在磁场中的性质

本文采用微扰的方法讨论了极性晶体表面的激子在磁场中的性质。在忽略激子于反冲效应中发射的不同波矢的虚声子之间的相互作用的近似下,导出了表面激子的自陷能、电子-空穴间的有效作用势、重整化质量以及激子-声子-磁场三者之间的耦合能。我们发现表面激子的自陷能与晶体的电子-空穴质量比有关,但是对于任意的电子-空穴质量比,表面激子都是自陷的。我们还发现:由于表面声子对表面激子运动的影响,使得表面激子在磁场中的抗磁性能移有所减弱。并就磁场不存在时,和其它理论进行了比较,结果表明:我们的工作改进了其它理论。     

一维形变势声学激子

本文从Ｗｈｉｔｆｉｅｌｄ提出的哈密顿量出发，并把它推广到声学激子。利用Ｈａｇａ处理极性晶体中极化子时所用的变分法，并考虑了形变势和声学声子间相互作用，导出了有效哈密顿量，最后讨论了声学激子的性质。     

Theoretical calculations on the atomic and electronic structure of β-SiC(110) surface

We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice constant and bulk modulus of β-SiC crystal are in excellent agreement with experimental data. The atomic and electronic structure of β-SiC(110) surface has been calculated by employing the slab and supercell model. It is found that the surface is characterized by a top-layer bond-length-contracting rotation relaxation in which the Si-surface atom moves closer towards the substrate while the C-surface atom moves outward. This relaxation is analogous to that of Ⅲ-Ⅴ semi-conductor surface. The driving mechanism for this atomic rearrangement is that the Si atom tends to a planar sp2-like bonding situation with its three N neighbors and the N atom tends to a p3-like bonding with its three Si neighbors. Furthermore, surface relaxation induces the change from metallic to semiconducting characterization.     

三元混晶中激子的结合能

导出了三元混晶中电子－穴穴对有效相互作用势（哈肯势）,研究了混晶效应对激子结合能的影响,讨论了三元混晶中激子的性质,计及激子与声子的相互作用采用变分法利用哈肯势研究了三元混晶AxB1-xC中的激子问题,出了系统的有效哈密顿量,得出激子的结合能,激子－声子耦合常数随分x的变换关系,对几种三元混晶材料进行了数值计算,结果－声子相互作用对激子结合能起着重要作用,激子－声子耦合常数随组分x的变化存一极小值。     

Crystal structure of trp repressor/operator complex at atomic resolution

The crystal structure of the trp repressor/operator complex shows an extensive contact surface, including 24 direct and 6 solvent-mediated hydrogen bonds to the phosphate groups of the DNA. There are no direct hydrogen bonds or non-polar contacts to the bases that can explain the repressor's specificity for the operator sequence. Rather, the sequence seems to be recognized indirectly through its effects on the geometry of the phosphate backbone, which in turn permits the formation of a stable interface. Water-mediated polar contacts to the bases also appear to contribute part of the specificity.     

表面激子极化激元的定域化

在存在着随机粗糙和空间色散时，利用了一个数字模型研究表面激子极化激元的定域化．发现定域化出现在表面激子极化激元的最大频率附近，在广延态上的衰减长度大于定域态上的衰减长度，表面激子极化激元的定域化是受到粗糙表面散射波的毁灭性干涉所引起的．     

Ag纳米颗粒修饰对La掺杂ZnO纳米棒光催化性能的影响

采用水热法和光沉积制备Ag纳米颗粒修饰的La掺杂ZnO纳米棒,并通过光催化降解甲基橙(MO)溶液,考查了La掺杂浓度和Ag修饰对ZnO纳米棒光催化性能的影响.结果表明:La掺杂和Ag修饰能够提高ZnO纳米棒的光催化性能.La掺杂改变了ZnO纳米棒的结晶质量,La—O键的形成使ZnO晶体的本征吸收边红移且吸收强度增加,同...     

Theoretical calculations on the atomic and electronic structure of β-SiC(110) surface

We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice constant and bulk modulus of β-SiC crystal are in excellent agreement with experimental data. The atomic and electronic structure of β-SiC(110) surface has been calculated by employing the slab and supercell model. It is found that the surface is characterized by a top-layer bond-length-contracting rotation relaxation in which the Si-surface atom moves closer towards the substrate while the C-surface atom moves outward. This relaxation is analogous to that of Ⅲ-Ⅴ semiconductor surface. The driving mechanism for this atomic rearrangement is that the Si atom tends to a planar sp²-like bonding situation with its three N neighbors and the N atom tends to a p³-like bonding with its three Si neighbors. Furthermore, surface relaxation induces the change from metallic to semiconducting characterization.     

ZnO(10(1)0)非极性表面的第一原理研究

采用基于密度泛函理论（DFT）的第一原理超级原胞模型计算了ZnO（10^-10）非极性表面的结构．计算表明顶层Zn原子明显向体内弛豫0．0328nm,第二层Zn原子的弛豫远离体材料0．0237nm,使得它类似于表面原子．顶层0原子的弛豫仅为0．0146nm,导致表面Zn-O二聚体有强烈扭转,扭转角达9．2°（10^-10）非极性表面Zn、O原子的电荷转移的计算表明这很可能就是（000±1）极性表面能稳定存在的原因．计算结果与其他理论计算结论和实验结论吻合很好．     

Structural insight into brassinosteroid perception by BRI1

Brassinosteroids are essential phytohormones that have crucial roles in plant growth and development. Perception of brassinosteroids requires an active complex of BRASSINOSTEROID-INSENSITIVE 1 (BRI1) and BRI1-ASSOCIATED KINASE 1 (BAK1). Recognized by the extracellular leucine-rich repeat (LRR) domain of BRI1, brassinosteroids induce a phosphorylation-mediated cascade to regulate gene expression. Here we present the crystal structures of BRI1(LRR) in free and brassinolide-bound forms. BRI1(LRR) exists as a monomer in crystals and solution independent of brassinolide. It comprises a helical solenoid structure that accommodates a separate insertion domain at its concave surface. Sandwiched between them, brassinolide binds to a hydrophobicity-dominating surface groove on BRI1(LRR). Brassinolide recognition by BRI1(LRR) is through an induced-fit mechanism involving stabilization of two interdomain loops that creates a pronounced non-polar surface groove for the hormone binding. Together, our results define the molecular mechanisms by which BRI1 recognizes brassinosteroids and provide insight into brassinosteroid-induced BRI1 activation.