1:3Peierls系统中的极化子

在可约数为3的一维Peierls系统中,我们运用SSH模型的连续极限得到了极化子解。在弱耦合极限下,这一极化子解严格满足离子位移序参量的自洽条件。我们给出了极化子的形成能和特征宽度,并讨论了可约数为M的一般情况下可能的孤子激发。     

1:3 Peierls系统中的极化子

在可约数为3的一维Peierls系统中,我们运用SSH模型的连续极限得到了极化子解。在弱耦合极限下,这一极化子解严格满足离子位移序参量的自洽条件。我们给出了极化子的形成能和特征宽度,并讨论了可约数为M的一般情况下可能的孤子激发。 关键词：     

TTF-TCNQ的Peierls相变研究

根据建立在电子-声子相互作用基础上的Peierls相变理论，利用形变势模型和半经验晶体轨道方法计算的能带结构数据，对一维有机导体TTF-TCNQ的Peierls相变温度进行了计算，结果表明,TTF链的相变温度低于TCNQ链的相变温度，从而说明前者的电子-声子耦合相互作用比后者要弱,TTF-TCNQ在54K的金属-绝缘体相变主要发生在TCNQ链上. 关键词： 一维有机导体 Peierls相变温度 电子-声子相互作用     

扶手椅形碳纳米管的Peierls相变研究

根据描述电子-声子相互作用的Frhlich哈密顿量,推导出了扶手椅形碳纳米管(ABT(n))的Peierls相变温度的一般表达式,并利用该式计算了ABT(8)和ABT(10)的Peierls相变温度,结果表明ABT(n)的Peierls相变温度将随管径的增大而减小,并且ABT(n)在远离室温下都不会发生Peierls相变,仍然保持其金属性. 关键词：     

一维有机导体的Peierls相变研究

根据建立在电子-声子相互作用基础上的Peierls 相变理论，利用形变势模型和半经验晶体轨道方法计算的能带结构数据，对一维有机导体tetrathiafulvalene-tetracyanoquinodimethane的Peierls相变温度进行了计算.并对其金属-绝缘体相变机制进行了讨论. 关键词： 电子-声子相互作用 Peierls相变温度 一维有机导体     

氢链中的Peierls机理(Ⅱ) 电子关联对Peierls不稳定性的影响

本文用相关基函数理论研究电子关联对氢链中Peierls不稳定性的影响,结果发现,电子关联使得氢链中的二聚化程度从0.37au减小为0.32au,这说明电子关联只是减弱但不会完全破坏氢链中的Peierls不稳定性,本理论表明,在电子相互作用下链状体系中的Peierls机理依然成立。     

氢链中的Peierls机理(Ⅱ)——电子关联对Peierls不稳定性的影响

本文用相关基函数理论研究电子关联对氢链中Peierls不稳定性的影响,结果发现,电子关联使得氢链中的二聚化程度从0.37au减小为0.32au,这说明电子关联只是减弱但不会完全破坏氢链中的Peierls不稳定性,本理论表明,在电子相互作用下链状体系中的Peierls机理依然成立。 关键词：     

反铁磁链的自旋Peierls相变

通过费米-玻色变换将一维自旋1/2反铁磁链映射为连续玻色场形式,讨论了模型基态能量和激发态能量,证明了此系统存在自旋Peierls相变.并给出了模型基态能量密度与晶格畸变大小的关系.数值计算的结果验证了上述理论的正确性. 关键词：     

Peierls相变与磁场中碳纳米管的场发射

应用紧束缚模型和WKB方法研究碳纳米管的out-of-plane型Peierls相变,及其对碳纳米管的场发射的影响.结果发现Peierls相变会在室温出现,并使碳纳米管费米面附近出现能隙,导致碳纳米管发生金属—半导体转变,从而抑制碳纳米管的场发射.磁场也会抑制Peierls形变,Peierls相变和磁场相互竞争影响碳纳米管的能带结构,从而影响碳纳米管的场发射. 关键词： 场发射 碳纳米管 Peierls相变     

金属螺旋型碳纳米管的Peierls相变研究

根据描述电子声子相互作用的Fr?hlich哈密顿量,推导出了金属螺旋型碳纳米管(n₁,n₂)的Peierls相变温度的一般表达式,并利用该式计算了(6,3)的Peierls相变温度.结果表明金属螺旋型碳纳米管在远离室温下都不会发生Peierls相变,仍然保持其金属性 关键词： 螺旋型碳纳米管 电子声子相互作用 Peierls相变     

A generalized Peierls–Nabarro model for kinked dislocations

We present a generalized Peierls–Nabarro model for curved dislocations incorporating directly the Peierls energies for both straight dislocations and dislocation kinks. In our model, the anisotropic elastic energy is calculated efficiently using the discrete Fourier transform on the discrete lattice sites of the slip plane, and the discreteness in both the elastic energy and the misfit energy is included. We have used our model to calculate the kink migration and nucleation energies of the 30° dislocations in silicon. The results agree well with those obtained using atomistic potentials and first principles calculations, and the experimental results.     

Modification of the Peierls–Nabarro model for misfit dislocation

For a misfit dislocation, the balance equations satisfied by the displacement fields are modified, and an extra term proportional to the second-order derivative appears in the resulting misfit equation compared with the equation derived by Yao et al. This second-order derivative describes the lattice discreteness effect that arises from the surface effect. The core structure of a misfit dislocation and the change in interfacial spacing that it induces are investigated theoretically in the framework of an improved Peierls–Nabarro equation in which the effect of discreteness is fully taken into account. As an application, the structure of the misfit dislocation for a honeycomb structure in a two-dimensional heterostructure is presented.     

一维金属中的Peierls相变和电荷密度波相变

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含杂质的线链晶体中Peierls不稳定性和超导电性

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轨道诱导Peierls相变材料MgTi_2O_4的电子自旋共振研究

用变温电子自旋共振手段(Electron Spin Resonance,ESR),对轨道诱导Peierls相变MgTi_2O_4体系进行了研究.研究发现,轨道诱导Peierls相变所伴随的自旋二聚相变对ESR谱产生了影响.在相变温度以上,MgTi_2O_4的磁性为顺磁行为.而在相变温度以下,ESR谱显示MgTi_2O_4的磁性偏离了顺磁行为.对ESR谱线的参数拟合结果显示,MgTi_2O_4在发生轨道诱导Peierls相变时,自旋耦合作用逐渐增强.这说明:自旋耦合作用的增强很有可能是导致相变的一个重要的因素.     

An improvement of the Peierls equation by taking into account the lattice effects

An improvement of the Peierls equation has been made by including the lattice effects. By using the non-trivially gluing mechanism for the simple cubic lattice, in which atoms interact with its first and second nearest neighbours through a central force, the dislocation equation has been derived rigorously for the isotropic case. In the slowly varying approximation, the Peierls equation with the improvement by including the lattice effects has been obtained explicitly. The new equation can be used to substitute for the old one in theoretical investigations of dislocations. The major change of the predicted dislocation structure is in the core region. The width of the dislocation given by using the new equation is about three times that given by the classical Peierls--Nabarro theory for the simple cubic lattice.     

Dislocation energy and calculation from Peierls stress： a rigorous the lattice theory

In the classical Peierls--Nabarro (P-N) theory of dislocation, there is a long-standing contradiction that the stable configuration of dislocation has maximum energy rather than minimum energy. In this paper, the dislocation energy is calculated rigorously in the context of the full lattice theory. It is found that besides the misfit energy considered in the classical P-N theory, there is an extra elastic strain energy that is also associated with the discreteness of lattice. The contradiction can be automatically removed provided that the elastic strain energy associated with the discreteness is taken into account. This elastic strain energy is very important because its magnitude is larger than the misfit energy, its sign is opposite to the misfit energy. Since the elastic strain energy and misfit energy associated with discreteness cancel each other, and the width of dislocation becomes wide in the lattice theory, the Peierls energy, which measures the height of the effective potential barrier, becomes much smaller than that given in the classical P-N theory. The results calculated here agree with experimental data. Furthermore, based on the results obtained, a useful formula of the Peierls stress is proposed to fully include the discreteness effects.