无序材料直流电导中的无序作用机理

在单电子紧束缚无序模型基础上，建立一维无序材料电子跳跃输运直流电导率计算模型，并推导其直流电导率计算公式；通过计算材料的直流电导率，分析不同无序形式下无序度对材料直流电导率的影响，探讨无序在材料电子输运中的本质作用。计算结果表明，在对角无序情况下，无序材料的直流电导率随着无序度的增加而减小；当无序度较小时，电导率随材料无序度的变化有振荡行为；非对角无序材料的电导率小于对角无序材料的电导率，同时，在无序度较小的区域，材料的电导率呈现先增大后减小的特性；完全无序材料的电导率大于非对角无序材料的电导率而小于对角无序材料的电导率，且在完全无序情况下材料的电导率随无序度的变化关系与非对角无序情况下电导率随无序度的变化关系很相似；在无序度较大时，无论是对角无序、非对角无序还是完全无序情况下，无序度对电导率的影响均不明显。     

掺杂与应力对ZrO2薄膜电子结构和光学性质的影响

利用基于密度泛函理论的第一性原理平面波超软赝势方法系统地研究了掺杂和应力对ZrO_2薄膜的电子结构与光学性质的影响.本文首先研究了Hf原子替代掺杂对ZrO_2薄膜物性的影响,研究结果表明,Hf原子掺杂减小了ZrO_2薄膜的带隙和态密度大小,可在一定程度上降低其表面缺陷电荷和漏电流.掺杂Hf原子后介电峰和吸收峰的值明显下降,同时介电峰和吸收峰的波形均出现了窄化现象,半高宽显著减小.本文也着重研究了不同应力下四方晶相ZrO_2薄膜物理性质变化及规律.研究发现压应力显著调控了ZrO_2薄膜的带隙以及价带顶和导带底附近的能带结构.施加应力后吸收峰的吸收范围和强度均显著增大,峰值对应的光子能量蓝移则表明对紫外光的吸收随着应力的增加有所增强.在低能量红外和可见光区域,施加压应力后ZrO_2薄膜的折射率变大,但在紫外线区域,压应力使ZrO_2薄膜的折射率呈现出先增大后减小的波动特性.上述研究结果为ZrO_2薄膜材料的设计与应用提供了理论依据.     

Metal-insulator transition in chains with correlated disorder

According to Bloch's theorem, electronic wavefunctions in perfectly ordered crystals are extended, which implies that the probability of finding an electron is the same over the entire crystal. Such extended states can lead to metallic behaviour. But when disorder is introduced in the crystal, electron states can become localized, and the system can undergo a metal-insulator transition (also known as an Anderson transition). Here we theoretically investigate the effect on the physical properties of the electron wavefunctions of introducing long-range correlations in the disorder in one-dimensional binary solids, and find a correlation-induced metal-insulator transition. We perform numerical simulations using a one-dimensional tight-binding model, and find a threshold value for the exponent characterizing the long-range correlations of the system. Above this threshold, and in the thermodynamic limit, the system behaves as a conductor within a broad energy band; below threshold, the system behaves as an insulator. We discuss the possible relevance of this result for electronic transport in DNA, which displays long-range correlations and has recently been reported to be a one-dimensional disordered conductor.     

Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys

High pressure is known to influence electronic structure and crystal packing, and can in some cases even induce compound formation between elements that do not bond under ambient conditions. Here we present a computational study showing that high pressure fundamentally alters the reactivity of the light elements lithium (Li) and beryllium (Be), which are the first of the metals in the condensed state and immiscible under normal conditions. We identify four stoichiometric Li(x)Be(1-x) compounds that are stable over a range of pressures, and find that the electronic density of states of one of them displays a remarkable step-like feature near the bottom of the valence band and then remains almost constant with increasing energy. These characteristics are typical of a quasi-two-dimensional electronic structure, the emergence of which in a three-dimensional environment is rather unexpected. We attribute this observation to large size differences between the ionic cores of Li and Be: as the density increases, the Li cores start to overlap and thereby expel valence electrons into quasi-two-dimensional layers characterized by delocalized free-particle-like states in the vicinity of Be ions.     

二维无序系统无序度和本征能量对局域化长度的影响

利用蒙特卡洛模拟方法,研究了无序度和本征能量对局域化长度的影响.研究结果表明:随着无序度的增大,系统的电子态出现局域化现象,局域化长度逐渐减小,而且对应于不同的能量本征值;电子的局域化程度不同,能带中心出现准扩展态,系统内部出现类金属行为.     

第五主族原子替位掺杂对砷烯几何结构和电子性质的影响

点缺陷不可避免存在于新型二维材料中,并往往对其物理性质有重要的影响. 该文运用第一性原理计算方法,研究了第五主族原子(N、P、Sb和Bi)替位掺杂对砷烯几何结构和电子性质的影响. 首先,研究发现第五主族原子替代掺杂原子在砷烯晶体中会引起明显的局部晶格形变. 其次,第五主族原子掺杂会导致二维砷烯晶体能带带隙的不同程度的减小,随后根据电子态密度和差分电荷密度的计算结果对其进行了分析和解释. 最后,给出了第五主族原子掺杂砷烯的STM图像,为实验科研者识别和分析砷烯缺陷提供有益的参考. 研究结果将对二维砷烯纳米材料在光电器件等领域的应用提供有价值的参考和依据.     

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.     

硅量子点表面掺氮的电子结构计算

本文在量子点表面掺入氮原子,用第一性原理方法模拟计算硅量子点（111）面上的电子结构.本文主要解决两个问题：（1）比较研究六种不同大小的量子点结构掺杂和未掺杂氮原子情况下的带隙宽度和电子态密度变化;（2）分别用广义梯度近似（GGA）和局域密度近似（LDA）两种不同的算法计算六种量子点结构的带隙宽度和态密度,并比较GGA和LDA算法的特点.计算结果发现：带隙随着量子点的尺度变小而展宽,这符合量子受限规律;在量子点表面掺杂氮原子会减小带隙宽度;重要的是发现LDA算法对局域态更加敏感.     

Cr-Al_2O_3太阳能选择性吸收涂层的研究

基于第一性原理计算出Cr、Al2O3的能带结构、态密度以及介电函数,定性地分析了它们的电子结构和光学性能。然后,借助于计算出来的介电函数拟合Cr和Al2O3的消光系数,分析它们对吸收率和发射率的贡献。最后结合计算结果设计出相关实验方案,用等离子喷涂工艺制备出了Cr-Al2O3的金属陶瓷膜,并对其进行了测试与分析。     

无序金属薄膜中的局域化和相互作用效应

无序金属薄膜中的局域化和相互作用效应杨永宏（东南大学物理学系，南京２１００１８）由于弱局域化效应和相互作用效应的影响，无序金属薄膜的电阻率与玻耳兹曼输运理论的结果有很大的偏离．近年来，该方面的实验和理论研究均已取得丰硕的成果［１～４］．Ｏｖａｄｙａｈ...     

过渡金属掺杂ZnO纳米线结构、电子性质和磁性质

本文采用密度泛函理论系统地研究了过渡金属原子Co和Ni单掺杂和双掺杂ZnO纳米线的结构、电子性质和磁性质.所有掺杂纳米线的束缚能都为负值,表明掺杂过程是放热的. Co原子趋于占据纳米线中间位置,而Ni原子趋于占据纳米线表面位置.所有掺杂纳米线能隙都小于纯纳米线能隙,并显示出直接带隙半导体特性.纳米线的总磁矩主要来源于磁性原子的贡献. Co掺杂纳米线出现了铁磁和反铁磁两种耦合状态;而Ni掺杂纳米线出现了铁磁、反铁磁和顺磁三种耦合状态.     

Hidden symmetries in the energy levels of excitonic 'artificial atoms'

Quantum dots or 'artificial atoms' are of fundamental and technological interest--for example, quantum dots may form the basis of new generations of lasers. The emission in quantum-dot lasers originates from the recombination of excitonic complexes, so it is important to understand the dot's internal electronic structure (and of fundamental interest to compare this to real atomic structure). Here we investigate artificial electronic structure by injecting optically a controlled number of electrons and holes into an isolated single quantum dot. The charge carriers form complexes that are artificial analogues of hydrogen, helium, lithium, beryllium, boron and carbon excitonic atoms. We observe that electrons and holes occupy the confined electronic shells in characteristic numbers according to the Pauli exclusion principle. In each degenerate shell, collective condensation of the electrons and holes into coherent many-exciton ground states takes place; this phenomenon results from hidden symmetries (the analogue of Hund's rules for real atoms) in the energy function that describes the multi-particle system. Breaking of the hidden symmetries leads to unusual quantum interferences in emission involving excited states.     

Superinsulator and quantum synchronization

Synchronized oscillators are ubiquitous in nature, and synchronization plays a key part in various classical and quantum phenomena. Several experiments have shown that in thin superconducting films, disorder enforces the droplet-like electronic texture--superconducting islands immersed into a normal matrix--and that tuning disorder drives the system from superconducting to insulating behaviour. In the vicinity of the transition, a distinct state forms: a Cooper-pair insulator, with thermally activated conductivity. It results from synchronization of the phase of the superconducting order parameter at the islands across the whole system. Here we show that at a certain finite temperature, a Cooper--air insulator undergoes a transition to a superinsulating state with infinite resistance. We present experimental evidence of this transition in titanium nitride films and show that the superinsulating state is dual to the superconducting state: it is destroyed by a sufficiently strong critical magnetic field, and breaks down at some critical voltage that is analogous to the critical current in superconductors.     

一维无序系统电子结构

本文应用负本征值理论方法,计算了含有上万个粒子的一维无序系统的电子态密度,针对无序程度和系统大小等物理量,讨论了无序系统的电子结构。结果表明,随着无序程度的变大,电子的局域化程度加强,而随着无序系统的变大,局域化的电子数增多。     

表面修饰调控单层ZnS电子结构和光学性质

为了研究H,F修饰单层ZnS对其电子结构和光学性质的影响,建立了H修饰、F修饰以及H-F共同修饰单层ZnS晶体结构。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,计算了各二维材料的晶体结构、稳定性、电子结构和光学性质。计算结果表明,单层ZnS是一种准平面结构,经过修饰后则转变为褶皱六元环结构,且修饰后的ZnS具有很好的稳定性。电子结构表明,单层ZnS是一种直接带隙半导体,其计算能隙为2.625eV,H修饰ZnS会导致其能隙增大,且转变为间接带隙半导体,F修饰和H-F共修饰则使得ZnS能隙不同程度减小。载流子有效质量结果显示,单层ZnS为轻空穴重电子型半导体,H或F修饰会导致半导体的空穴有效质量显著增大,电子有效质量的变化则相对较小。光学性质表明,H,F修饰会导致ZnS的吸收边发生蓝移,其中F修饰,H-F共修饰(H与Zn同侧,F与S同侧)ZnS对短中波紫外线的吸收效果明显增强,表明其在未来光电子领域有着广阔的应用前景。     

Si掺杂金红石TiO2光学特性的第一性原理研究

TiO2是一种重要的n型金属氧化物半导体功能材料。近年来的实验与理论研究表明,运用杂质掺入来减小TiO2禁带宽度是提高其活性的一种有效办法。本文运用基于局域密度泛函和赝势的第一性原理方法,从理论上研究了Si掺杂金红石相TiO2的电子结构和光学特性。通过能带结构、态密度及电荷布居的分析发现,Si原子的引入使Si-Ti的键长发生明显的变化,近邻氧原子有靠近硅原子的趋势而近邻钛原子有远离硅原子的趋势。半导体禁带宽度没有明显变化,但是禁带中产生了一个杂质能级,该杂质能级主要是由Si的3p电子和Ti的3d电子杂化引起的。因此,Si掺杂能使材料的宏观特性表现为电子激发能量减小,材料活性增强,响应可见光范围达到480nm左右。     

准一维无序体系电子局域化及输运特性

在单电子紧束缚近似下,利用多对角全随机厄米矩阵算法,结合负本征值理论和无限阶微扰理论及传输矩阵方法,研究准一维多链无序体系中电子波函数局域化特性及其电子输运特性。研究结果表明:由于格点能量无序,准一维多链无序体系电子波函数呈现出局域化特性;格点能量无序度减小会导致在中间能区发生退局域化现象,表现为在中间能区电子波函数的局域长度大于体系格点数,即出现扩展态,且出现扩展态的能量区间随着无序度的减小而增大的趋势;同时,随着链数的增加,体系有向退局域化方向发展的趋势;在中间能区电子输运透射系数较大,而在低能区及高能区透射系数较小,同时,格点能量无序与维度效应对体系的电子输运存在竞争效应,当体系格点数及链数一定时,体系的透射系数随着格点能量无序度的增大而减小,而当体系格点数及格点能量无序度一定时,准一维多链无序体系的透射系数随着体系链数的增大而增大。     

Superconductor-insulator transition in La2 - xSrxCuO4 at the pair quantum resistance

High-temperature superconductivity in copper oxides arises when a parent insulator compound is doped beyond some critical concentration; what exactly happens at this superconductor-insulator transition is a key open question. The cleanest approach is to tune the carrier density using the electric field effect; for example, it was learned in this way that weak electron localization transforms superconducting SrTiO(3) into a Fermi-glass insulator. But in the copper oxides this has been a long-standing technical challenge, because perfect ultrathin films and huge local fields (>10(9)?V?m(-1)) are needed. Recently, such fields have been obtained using electrolytes or ionic liquids in the electric double-layer transistor configuration. Here we report synthesis of epitaxial films of La(2-?x)Sr(x)CuO(4) that are one unit cell thick, and fabrication of double-layer transistors. Very large fields and induced changes in surface carrier density enable shifts in the critical temperature by up to 30?K. Hundreds of resistance versus temperature and carrier density curves were recorded and shown to collapse onto a single function, as predicted for a two-dimensional superconductor-insulator transition. The observed critical resistance is precisely the quantum resistance for pairs, R(Q) = h/(2e) = 6.45?kΩ, suggestive of a phase transition driven by quantum phase fluctuations, and Cooper pair (de)localization.