准晶体的电子比热

计算了10次准晶体Al-Cu-Co，Al-Cu-Li和二十面体准晶Al-Mn-Si在0～1180K温度范围的电子比热，发现这些准晶体的电子比热随温度增加近似线性地增加，但其比热曲线的陡度随费米能级附近的态密度变化而发生较大变化。当电子态密度在费米能级附近的值较大时，电子比热曲线的斜率较大。如：10次准晶Al-Cu-Co，当温度到达1000K时，电子比热为0．2209kB／atom，很明显，此时电子比热不能忽略，讨论了这些准晶体中电子的化学势与温度的关系，发现其化学势随温度增加而增加，这一点准晶体与晶体材料完全不同。     

电子气体的宏观特性与维度的关系

本文以金属中的电子气体为例,把金属中的电子气体视为高度简并的费米气体,应用费米-狄拉克分布,从分析电子气体的能量状态出发,导出了电子气体的能级密度,费米能级和化学势;对金属中一至三维电子气体的比热、泡利顺磁性、朗道逆磁性及传导特性进行了较详细的讨论,总结出了电子气体的比热、磁化率、电导、热导及洛伦兹数的计算通式;找出了维度对这些性质的影响.     

一维均匀费米体系的有限温度性质

运用牛顿法数值求解了有限温度下一维费米体系Gaudin-Yang模型的热力学Bethe-ansatz方程,得到了相关热力学量的数值结果;给出了在排斥和吸引相互作用下粒子数密度随化学势和温度的变化,以及在排斥相互作用下压缩率、比热和Luttinger参数关于温度和化学势的图像.由此分析得到了均匀体系在量子临界区的性质.     

过渡金属氢化物PdH_(0.75)和PdH的应力和电子结构的第一性原理研究

利用基于密度泛函理论的第一原理方法计算了氢化物PdH_(0.75)和PdH的总能随原胞体积的变化关系.得出其在应力条件下的受力情况及在平衡晶格时的态密度.发现费米能级附近的态密度主要源于4d电子的贡献,而低能级范围的态密度主要源于H原子的1s电子的贡献.     

线度和非简谐效应对Ag纳米晶热力学性质的影响

应用固体物理和统计物理的理论,考虑原子作非简谐振动,从微观角度研究了Ag纳米晶的热膨胀系数、格林乃森常数、化学势等随温度的变化规律.结果表明:①在简谐近似下,Ag纳米晶不会有热膨胀,其格林乃森常数为零,非简谐效应导致热膨胀系数和格林乃森常数都随着温度升高而增大,但变化较慢.②球形Ag纳米晶的化学势大于平面块状晶体的化学势,且粒子线度愈小,两者相差愈大;其中,由界面弯曲引起的化学势修正μ′e随粒径的减小而增大,粒径较大时,μ′e将不变.③球形Ag纳米晶受温度的影响大于平面块状晶体,总化学势随温度升高而减小,但变化缓慢,由界面弯曲引起的化学势修正μ′e随温度升高而增大,且温度愈高,μ′e的变化速度愈快.④非简谐效应影响纳米晶热力学性质的本质在于它改变了原子的相互作用势形式和总相互作用能.     

广义不确定性原理下广义外势中n维理想费米气体的热力学性质

采用Thomas-Fermi的半经典近似,研究了广义不确定性原理下广义外势中n维理想费米气体的热力学性质.解析计算出平均粒子数、内能和热容等热力学量,给出了低温条件下上述热力学量及化学势、费米能和基态能的解析表达式以及考虑广义不确定性原理的修正项;在低温条件下,数值分析了外势与广义不确定性原理对铜电子气体及电子密度更高的电子系统热力学性质的影响,发现:1)考虑广义不确定性原理时,外势对电子系统的影响很大,使广义不确定性原理的修正项增加了6~11个数量级.2)粒子数密度越大、粒子质量越小,广义不确定性原理的影响越大.3)广义不确定性原理导致内能随温度的增加先增大,当温度升到某一数值时(对三维谐振势中的铜电子气体,T/T_(F0)~0.22)时,增值为0,温度再增加内能减少;热容随温度的增加减少;化学势、费米能和基态能随温度的升高而增大.     

Cu/N共掺杂ZnS电子结构和光学性质的第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,计算了本征ZnS、N单掺杂、Cu-N共掺杂与Cu-2N共掺杂ZnS晶体的能带结构、电子态密度与光学性质.结果表明,Cu/N共掺杂体系降低了体系的带隙,增加了其光催化活性.对于Cu-2N掺杂,分析其态密度,发现共掺杂体系的总态密度在费米能级附近更加弥散,更多的态密度穿越费米能级,使共掺杂更容易获得p-型ZnS,同时费米能级附近的杂质态降低了跃迁能,使得共掺杂体系能有效提高其在可见光区的吸收系数.     

基于狄拉克半金属及氧化钛酸锶的双调控THz吸波体研究

提出了一种由狄拉克半金属贴片阵列、氧化钛酸锶介质层和金属接地板组成的温度和费米能量双调控的太赫兹(THz)吸波体.计算结果表明,将狄拉克半金属的费米能级从10 meV调至40 meV,吸收频率在2.36～2.42 THz之间变化,吸收峰大于99%.当氧化钛酸锶的温度在200～350 K之间时,吸收中心频率从1.86 THz增加到2.58 THz.此外,计算了吸收率随角度θ和φ的变化情况.为了解释THz波吸收机理,还探讨了在吸收频率处的电场分布和功率损耗密度分布.     

准周期光子晶体的态密度

本文研究了准晶光子晶体的局域态密度和全态密度.结果表明,准晶光子晶体的局域态密度分布具有和准晶光子晶体完全相同的对称性,带隙内光子晶体中的态密度很小,不同的准晶光子晶体的局域态密度随介电材料的占空比的变化是不同的,这对构造准晶光子晶体是非常重要的.准晶光子晶体的全态密度所显示的带隙和透过率显示的带隙的一致性表明准晶光子晶体在某种程度上是各向同性的.     

玻尔兹曼分布与费米—狄拉克分布的统一

用数值方法讨论了玻尔兹曼分布和费米-狄拉克分布,发现在一定的条件和范围内,它们是相互统一的.在研究这个统一时,有两个影响因素：化学势和温度.在温度稳定而化学势变化的情况下,在化学势远大于0时,两者差别比较大;化学势较小时,基本符合.在化学势稳定而温度变化的情况下,随着温度的增加,费米—狄拉克分布几率更接近于玻尔兹曼分布几率.     

Quasicrystalline valence bands in decagonal AlNiCo

Quasicrystals are metallic alloys that possess perfect long-range structural order, in spite of the fact that their rotational symmetries are incompatible with long-range periodicity. The exotic structural properties of this class of materials are accompanied by physical properties that are unexpected for metallic alloys. Considerable progress in resolving the geometric structures of quasicrystals has been made using X-ray and neutron diffraction, and concepts such as the quasi-unit-cell model have provided theoretical insights. But the basic properties of the valence electronic states--whether they are extended as in periodic crystals or localized as in amorphous materials--are still largely unresolved. Here we investigate the electronic bandstructure of quasicrystals through angle-resolved photoemission experiments on decagonal Al71.8Ni14.8Co13.4. We find that the s-p and d states exhibit band-like behaviour with the symmetry of the quasiperiodic lattice, and that the Fermi level is crossed by dispersing d-bands. The observation of free-electron-like bands, distributed in momentum space according to the surface diffraction pattern, suggests that the electronic states are not dominated by localization.     

SCB2的高压结构和电子性质的密度泛函计算

本论文用广义梯度近似(GGA)密度泛函方法研究了具有AlB2结构的ScB2从0Gpa到100Gpa高压下的结构和电子性质。在0Gpa下的结果与现有实验和理论数据相符。获得的结构性质的压强依赖性显示出ScB2的结构受压强的影响很小。另外还成功的计算了高压下ScB2电子的态密度和部分态密度。我们发现高压强明显的改变了电子态密度分布的轮廓,并且还发现费米能级附近的态密度随着压强的升高而减小,表明高压下ScB2电子杂化轨道能量在下降。     

Emerging local Kondo screening and spatial coherence in the heavy-fermion metal YbRh2Si2

The entanglement of quantum states is both a central concept in fundamental physics and a potential tool for realizing advanced materials and applications. The quantum superpositions underlying entanglement are at the heart of the intricate interplay of localized spin states and itinerant electronic states that gives rise to the Kondo effect in certain dilute magnetic alloys. In systems where the density of localized spin states is sufficiently high, they can no longer be treated as non-interacting; if they form a dense periodic array, a Kondo lattice may be established. Such a Kondo lattice gives rise to the emergence of charge carriers with enhanced effective masses, but the precise nature of the coherent Kondo state responsible for the generation of these heavy fermions remains highly debated. Here we use atomic-resolution tunnelling spectroscopy to investigate the low-energy excitations of a generic Kondo lattice system, YbRh(2)Si(2). We find that the hybridization of the conduction electrons with the localized 4f electrons results in a decrease in the tunnelling conductance at the Fermi energy. In addition, we observe unambiguously the crystal-field excitations of the Yb(3+) ions. A strongly temperature-dependent peak in the tunnelling conductance is attributed to the Fano resonance resulting from tunnelling into the coherent heavy-fermion states that emerge at low temperature. Taken together, these features reveal how quantum coherence develops in heavy 4f-electron Kondo lattices. Our results demonstrate the efficiency of real-space electronic structure imaging for the investigation of strong electronic correlations, specifically with respect to coherence phenomena, phase coexistence and quantum criticality.     

固体电子结构的原子簇-量子化学理论计算

本文报道原子簇—CNDO量子化学方法在固体材料电子结构理论研究方面的某些应用,包括:(ⅰ)电子态密度和Fermi能级的模型化计算;(ⅱ)利用双原子能量分割术研究材料中的原子间相互作用及成键特性;(ⅲ)某些多原子分子和原子团振动力常数的计算。并与其它理论和实验结果合理地进行了比较。     

过渡金属M(V,Cr,Mn)掺杂ZnS的电子结构和光学性质

采用基于密度泛函理论的第一性原理赝势平面波方法,对ZnS和掺杂过渡金属V,Cr,Mn的ZnS超晶胞结构进行结构优化,计算了掺杂前后的电子结构和光学性质,对结果进行了比较分析.结果表明:掺杂系统在费米能级附近出现了不对称的现象,这部分的态密度主要由过渡金属的3d态贡献;ZnS和掺杂过渡金属V,Cr,Mn的ZnS系统的光学性质在低能区域有较大的差异,与ZnS相比,掺杂系统的吸收边发生红移.     

A coherent three-dimensional Fermi surface in a high-transition-temperature superconductor

All conventional metals are known to possess a three-dimensional Fermi surface, which is the locus in reciprocal space of the long-lived electronic excitations that govern their electronic properties at low temperatures. These excitations should have well-defined momenta with components in all three dimensions. The high-transition-temperature (high-T(c)) copper oxide superconductors have unusual, highly two-dimensional properties above the superconducting transition. This, coupled with a lack of unambiguous evidence for a three-dimensional Fermi surface, has led to many new and exotic models for the underlying electronic ground state. Here we report the observation of polar angular magnetoresistance oscillations in the overdoped superconductor Tl2Ba2CuO6+delta in high magnetic fields, which firmly establishes the existence of a coherent three-dimensional Fermi surface. Analysis of the oscillations reveals that at certain symmetry points, however, this surface is strictly two-dimensional. This striking form of the Fermi surface topography, long-predicted by electronic band structure calculations, provides a natural explanation for a wide range of anisotropic properties both in the normal and superconducting states. Our data reveal that, despite their extreme electrical anisotropy, the high-T(c) materials at high doping levels can be understood within a framework of conventional three-dimensional metal physics.     

甲基修饰单壁碳纳米管的几何结构、束缚能和电子结构

采用brenner经验势通过计算甲基吸附在碳纳米管上吸附能的方法找到了甲基修饰单壁碳纳米管最稳定的几何结构，并且发现甲基吸附在单壁碳纳米管上吸附能随着碳纳米管的直径的增加而减少，最后运用从密度泛函紧束缚方法计算了甲基修饰碳纳米管的电子态密度，发现当甲基修饰碳纳米管后，碳纳米管在费米能级附近出现局域态，改变了碳纳米管的光电特性，因此，甲基修饰的单壁碳纳米管有可能成为制造纳米发光元器件重要原材料之一．     

High-resolution spectroscopy of two-dimensional electron systems

Spectroscopic methods involving the sudden injection or ejection of electrons in materials are a powerful probe of electronic structure and interactions. These techniques, such as photoemission and tunnelling, yield measurements of the 'single-particle' density of states spectrum of a system. This density of states is proportional to the probability of successfully injecting or ejecting an electron in these experiments. It is equal to the number of electronic states in the system able to accept an injected electron as a function of its energy, and is among the most fundamental and directly calculable quantities in theories of highly interacting systems. However, the two-dimensional electron system (2DES), host to remarkable correlated electron states such as the fractional quantum Hall effect, has proved difficult to probe spectroscopically. Here we present an improved version of time-domain capacitance spectroscopy that allows us to measure the single-particle density of states of a 2DES with unprecedented fidelity and resolution. Using the method, we perform measurements of a cold 2DES, providing direct measurements of interesting correlated electronic effects at energies that are difficult to reach with other techniques; these effects include the single-particle exchange-enhanced spin gap, single-particle lifetimes in the quantum Hall system, and exchange splitting of Landau levels not at the Fermi surface.