Sc-Y-Ba-Cu-O高温超导材料的电子结构——Sc替代Y晶位

本文用第一性原理解 Schr(?)dinger 方程的 recursion 方法在紧束缚近似下计算了YBa_2Cu_3O_7和 Y_(0.5)Sc_(0.5)Ba_2Cu_3O_7晶体的局域电子态密度.考虑到 Cu 晶位的晶场分裂和采用了修正过的参量后,YBa_2Cu_3O_7的计算结果比原来有改进.Sc 散代 Y 晶位对电子结构的影响不大.如果不考虑 Sc 替代时对氧缺位的影响,Sc 替代本身并不直接导致 Cu 的价数的明显变化.     

耦合平行链的模型研究

本文针对基因密码携带者脱氧核糖核酸(DNA)的分子结构,构造了一些简单的可解模型,研究其电子谱,讨论其物理性质。 关键词：     

Sc替代Y-Ba-Cu-O(123)系统的Cu位对该系统电子结构的影响

本文计算了高温超导材料YBa₂Cu₂ScO₇的电子结构。对于Sc替代Cu1和Cu2晶位的两种情况都进行了研究。后者对Cu-O二维面的电子结构的影响较大,有可能破坏高温超导性。但计算表明,替代Cu1晶位的可能性要大一些。本文结果显示,Sc的成键分波轨道与其余四个3d轨道的交迭分裂约为4eV,据此可用近红外荧光实验判定在Sc-Y-Ba-Cu-O高温超导材料中,Sc究竟是替代Y晶位还是Cu晶位。 关键词：     

Al局域替代YBa_2Cu_3O_7中的Cu引起的电子结构变化

本文用 Recursion 方法研究了 Al 局域替代 YBa_2Cu_3O_7中的 Cu(1)引起的电子结构变化.研究发现 Al 的替代对替代晶位及其近邻的电子结构性质有重要影响.这些性质包括分波态密度、成键态的类型和强弱、晶位的原子价等.计算表明,Al 替代将导致电荷发生迁移,铜氧层内空穴减少,我们认为,这正是 Al 低浓度替代时 YBa_2Cu_3O_7超导转变温度下降的主要原因.     

YBa_2(Cu_(1-x)Ni_x)_3O_(7-y)中Ni替代少量Cu对电子结构及超导电性的影响

本文用Recursion方法计算了YBa_2Cu_3O_7及Ni替代其中Cu(2)晶位后的电子结构态密度,认为Ni替代后使得CuO_2面上空穴载流子浓度增加,这是破坏高温超导电性的重要原因之一。     

Effects of interplay between metal subwavelength slits on extraordinary optical transmission

In this paper we study the extraordinary optical transmission of one-dimensional multi-slits in an ideal metal film.The transmissivity is calculated as a function of various structural parameters.The transmissivity oscillates,with the period being just the light wavelength,as a function of the spacing between slits.As the number of slits increases,the transmissivity varies in one of three ways.It can increase,attenuate,or remain basically unchanged,depending on the spacing between slits.Each way is in an oscillatory manner.The slit interaction responsible for the oscillating transmission strength that depends on slit spacing is the subject of more detailed investigation.The interaction most intuitively manifests as a current distribution in the metal surface between slits.We find that this current is attenuated in an oscillating fashion from the slit corners to the center of the region between two adjacent slits,and we present a mathematical expression for its waveform.     

Magnetic Behaviour of Antiferromagnetic Monolayer under an External Field

Magnetic behaviour of antiferromagnetic monolayer under external field is studied. This is the first time to calculate all components of spin statistical average of an anti ferromagnetic system with the random-phase approximation. To do so, a method is developed by many-body Green‘‘s function theory. Magnetization and susceptibility are investigated when external field is applied in either the x- or z-direction. The results are compared with the ferromagnetic monolayer.     

Al局域替代La1.85Sr0.15CuO4中的Cu引起的电子结构变化

本用Ｒｅｃｕｒｓｉｏｎ方法研究Ａｌ局域替代Ｌａ１．８５Ｓｒ０．１５ＣｕＯ４中的Ｃｕ引起的电子结构变化。认为Ａｌ替代后使得ＣｕＯ２面空穴载流子浓度减少，这对超导电性有相当破坏作用；此外，因掺杂而诱导出的有效磁矩也对超导电性起部分破坏作用。     

EFFECT OF THE SUBSTITUTION OF Ga AND Sn FOR Cu ON THE ELECTRONIC STRUCTURE AND SUPERCONDUCTIVITY OF La1.85Sr0.15CuO4

The electronic structure of La_1.85Sr_0.15CuO₄， as well as the two cases of substitution of Ga and Sn for Cu, has been studied by the recursion method. The change of hole concentration and the effective local magnetic moment have also been calculated. Our calculations show that Ga and Sn destroy the two-dimensional character of the CuO₂ plane and lead to the disorder of the electronic structure, accompanied by the migration of electrons which canines the decrease of the hole concentration in the CuO₂ planes. From our point of view, these changes may be responsible for the destruction of superconductivity of the Ga and Sn-doped systems.     

Zn局域替代YBa2Cu3O7中的Cu引起的电子结构变化

本文用Recursion方法研究Zn局域替代Ba₂Cu₃O₇中的Cu(2)引起的电子结构变化。研究表明,Zn的替代对替代晶位及其近邻的电子结构性质有重要影响。这些性质包括分波态密度、成键态的类别和强弱、晶位上原子的原子价等。计算结果的分析指出,Zn替代将导致电荷发生迁移,使CuO₂层层内的空穴减少。我们认为,电荷分布发生的这种变化是Zn低浓度替代时YBa₂Cu₃O_{7 关键词：}