BaTaO2N局域电子结构及光学性质的第一原理计算

采用基于密度泛函理论的第一原理方法计算了BaTa02N的局域能带结构、态密度和光学性质．能带结构结果表明,BaTa02N属于直接带隙半导体,其能带宽度Eg=0．62eV;价带主要由O2p,N2p和Ta5d态电子构成,且N2p态位于价带顶;导带主要由Ta5d态电子构成．基于能带结构和态密度分析了BaTaO：N的介电函数以及折射率、光电导率、吸收谱和能量损失函数等光学性质．静态介电常数（0）=6．13,折射率no=2．48,在紫外区有较大的吸收系数．     

Hybridization of electronic states in quantum dots through photon emission

The self-assembly of semiconductor quantum dots has opened up new opportunities in photonics. Quantum dots are usually described as 'artificial atoms', because electron and hole confinement gives rise to discrete energy levels. This picture can be justified from the shell structure observed as a quantum dot is filled either with excitons (bound electron-hole pairs) or with electrons. The discrete energy levels have been most spectacularly exploited in single photon sources that use a single quantum dot as emitter. At low temperatures, the artificial atom picture is strengthened by the long coherence times of excitons in quantum dots, motivating the application of quantum dots in quantum optics and quantum information processing. In this context, excitons in quantum dots have already been manipulated coherently. We show here that quantum dots can also possess electronic states that go far beyond the artificial atom model. These states are a coherent hybridization of localized quantum dot states and extended continuum states: they have no analogue in atomic physics. The states are generated by the emission of a photon from a quantum dot. We show how a new version of the Anderson model that describes interactions between localized and extended states can account for the observed hybridization.     

Y-Nb共掺杂金红石型Ti02电子结构和光学性质的第一性原理研究

目的计算分析Y-Nb共掺杂对金红石型TiO2的微观结构、电子结构和光学性质的影响,为实验研究和实际应用提供理论依据。方法采用基于密度泛函理论的第一性原理平面波超软赝势计算方法。结果Y掺杂后禁带宽度减小,出现受主能级并跨越了费米能级,低能区出现介电峰,价带主要由O2p态、Ti3d和Y3p4d态共同构成;Nb掺杂后禁带宽度有所减小,价带和导带整体负移,但是对介电峰没有明显的影响;Y-Nb共掺杂的形成能最低,杂质原子引起了晶格结构的畸变,使得以Ti为中心和分别以Y、Nb为中心的氧八面体正负电荷中心分离,从而产生内偶极矩,有利于光生电子空穴对的分离。结论Y-Nb共掺杂极大地减小了禁带的宽度,提高了金红石型TiO2对可见光吸收性,从而减少电子从价带跃迁到导带所需的能量。     

Au-Ag合金纳米管填充碳纳米管特性的第一性原理研究

基于密度泛函理论框架下的第一性原理计算,研究了Au-Ag合金纳米管同轴填充不同线径锯齿型(n, 0)碳纳米管所形成复合系统的稳定性、电子特性和力学性能.结果表明,内、外管间距约为4.20?的Au_xAg_(4-x)@(15, 0)复合系统为具有较大填充率的最稳定结构.能带结构分析表明,相对于自由Au-Ag合金纳米管复合系统的量子电导有所增加,电子态密度分析表明复合系统中的传导电子主要来源于内部Au原子和Ag原子的s电子以及外部C原子的p电子.相对于自由金属纳米管而言,碳纳米管的包裹使得金属纳米管的轴向拉伸临界应变和理想强度大大增加,有效地提高了其力学性能.     

金属碳纳米管多原子掺杂硼氮的输运特性

文章建立了(6,6)碳纳米管模型,并对其掺杂B/N对、B/N3(3个N围绕着1个B)、N/B3(3个B围绕着1个N)3种不同原子团,采用非平衡格林函数法计算了该模型在不同掺杂情况下的透射率谱线及体系总能。发现在多原子掺杂的情况下,电子的透射谱和杂质中的硼氮含量有关,若硼含量较多,则透射谱与单独掺杂硼原子的类似,在费米能级以下有一个透射谷,相应的电子透射率几乎抑制为0;若氮含量较多,在费米能级上方有透射谷,情形与前者相类似。特别地,在对位掺杂B/N3和N/B3时,透射谱线在费米能级两侧一定范围内出现较宽规整的凹陷,在凹陷处的透射率几乎为0。     

Emergence of preformed Cooper pairs from the doped Mott insulating state in Bi2Sr2CaCu2O8+delta

Superconductors are characterized by an energy gap that represents the energy needed to break the pairs of electrons (Cooper pairs) apart. At temperatures considerably above those associated with superconductivity, the high-transition-temperature copper oxides have an additional 'pseudogap'. It has been unclear whether this represents preformed pairs of electrons that have not achieved the coherence necessary for superconductivity, or whether it reflects some alternative ground state that competes with superconductivity. Paired electrons should display particle-hole symmetry with respect to the Fermi level (the energy of the highest occupied level in the electronic system), but competing states need not show such symmetry. Here we report a photoemission study of the underdoped copper oxide Bi(2)Sr(2)CaCu(2)O(8+delta) that shows the opening of a symmetric gap only in the anti-nodal region, contrary to the expectation that pairing would take place in the nodal region. It is therefore evident that the pseudogap does reflect the formation of preformed pairs of electrons and that the pairing occurs only in well-defined directions of the underlying lattice.     

V掺杂CrSi2能带结构的第1性原理计算

 采用基于第1性原理的密度泛函理论(DFT)赝势平面波方法和广义梯度近似,计算了V掺杂CrSi₂体系的能带结构和态密度,计算结果表明,本体CrSi₂是具有ΔE_g=0.35eV狭窄能隙的间接带隙半导体,其费米面附近的态密度主要由Cr的3d层电子和Si的3p层电子的态密度决定;V替代Cr掺杂后,费米能级进入价带,费米面插在价带的中间,带隙变窄,且间接带隙宽度ΔE_g=0.25eV;掺杂后费米面附近的电子能态密度则由Cr的3d层电子、V的3d层电子和Si的3p层电子的态密度共同决定,掺杂后V原子成为受主,在价带顶附近贡献了一定数量的空穴,使掺杂后CrSi₂的导电类型变为p型,提高了材料的电导率.     

n型掺杂GaAs中电子与空穴的超快弛豫特性

研究了n型重掺杂GaAs中的光生电子与空穴的超快弛豫特性.在n型重掺杂情况下,由于费米面已进入导带之中,抑制了费米面附近光激发电子的弛豫过程对泵浦探测信号的贡献,而突出了空穴弛豫在饱和吸收谱中的地位.理论计算表明空穴通过吸收光声子在～300fs时间内达到与晶格热平衡,并由此所导出的材料光学形变势常数d0=31eV.计算值与实验测量结果相符合.     

Cooper instability of composite fermions

When confined to two dimensions and exposed to a strong magnetic field, electrons screen the Coulomb interaction in a topological fashion; they capture an even number of quantum vortices and transform into particles called 'composite fermions' (refs 1-3). The fractional quantum Hall effect occurs in such a system when the ratio (or 'filling factor, nu) of the number of electrons and the degeneracy of their spin-split energy states (the Landau levels) takes on particular values. The Landau level filling nu = 1/2 corresponds to a metallic state in which the composite fermions form a gapless Fermi sea. But for nu = 5/2, a fractional quantum Hall effect is observed instead; this unexpected result is the subject of considerable debate and controversy. Here we investigate the difference between these states by considering the theoretical problem of two composite fermions on top of a fully polarized Fermi sea of composite fermions. We find that they undergo Cooper pairing to form a p-wave bound state at nu = 5/2, but not at nu = 1/2. In effect, the repulsive Coulomb interaction between electrons is overscreened in the nu = 5/2 state by the formation of composite fermions, resulting in a weak, attractive interaction.     

锐钛矿型TiO2空位缺陷性质的第一性原理研究

近年来运用减小TiO2禁带宽度的方法来提高TiO2的活性在实验上被广泛研究。本文运用基于局域密度泛函和赝势的第一性原理方法研究了锐钛矿相TiO2点空位缺陷性质和在具有点空位缺陷情况下的晶体结构、能带结构与态密度状况。分析发现缺陷使晶体结构发生畸变;近邻缺陷氧原子有靠近氧空位而远离钛空位的趋势,而近邻缺陷钛原子有靠近钛空位而远离氧空位的趋势;氧空位缺陷使费迷能级升高大约2．6eV而钛空位缺陷使费米能级降低,并在价带顶部产生一个与价带顶能量相差约0．25eV的杂质能级。结果表明,氧空位使导带变宽是n型杂质而钛空位使导带变窄是P型杂质,氧空位附近多余电子的主要贡献在价带,引起电荷布居数变化并改变了晶体中电子局域化运动的性质。     

低噪声、宽谱响应的碳纳米管薄膜-石墨烯复合光探测器

采用高纯半导体碳纳米管薄膜和石墨烯构建复合结构光探测器, 研究其光电响应特性。结果表明, 在光照下, 顶层石墨烯中的光生载流子通过碳纳米管与石墨烯之间薄的非晶硅层, 隧穿至底层的碳纳米管薄膜中, 在非晶硅层两侧分别富集电子和空穴, 形成光致栅压(Photogating), 有效地改变了碳纳米管薄膜晶体管的电流。器件在可见光(633 nm)条件下得到响应度为83 mA/W, 并在近红外波段范围内仍保持好的光响应特性。由于石墨烯具有宽谱光吸收特性, 半导体碳纳米管薄膜晶体管具有小的暗电流, 碳纳米管–石墨烯复合光探测器发挥了两种材料的优势, 为今后高性能宽谱光电探测器的制备奠定了基础。     

Optical emission from a charge-tunable quantum ring

Quantum dots or rings are artificial nanometre-sized clusters that confine electrons in all three directions. They can be fabricated in a semiconductor system by embedding an island of low-bandgap material in a sea of material with a higher bandgap. Quantum dots are often referred to as artificial atoms because, when filled sequentially with electrons, the charging energies are pronounced for particular electron numbers; this is analogous to Hund's rules in atomic physics. But semiconductors also have a valence band with strong optical transitions to the conduction band. These transitions are the basis for the application of quantum dots as laser emitters, storage devices and fluorescence markers. Here we report how the optical emission (photoluminescence) of a single quantum ring changes as electrons are added one-by-one. We find that the emission energy changes abruptly whenever an electron is added to the artificial atom, and that the sizes of the jumps reveal a shell structure.     

A Mott insulator of fermionic atoms in an optical lattice

Strong interactions between electrons in a solid material can lead to surprising properties. A prime example is the Mott insulator, in which suppression of conductivity occurs as a result of interactions rather than a filled Bloch band. Proximity to the Mott insulating phase in fermionic systems is the origin of many intriguing phenomena in condensed matter physics, most notably high-temperature superconductivity. The Hubbard model, which encompasses the essential physics of the Mott insulator, also applies to quantum gases trapped in an optical lattice. It is therefore now possible to access this regime with tools developed in atomic physics. However, an atomic Mott insulator has so far been realized only with a gas of bosons, which lack the rich and peculiar nature of fermions. Here we report the formation of a Mott insulator of a repulsively interacting two-component Fermi gas in an optical lattice. It is identified by three features: a drastic suppression of doubly occupied lattice sites, a strong reduction of the compressibility inferred from the response of double occupancy to an increase in atom number, and the appearance of a gapped mode in the excitation spectrum. Direct control of the interaction strength allows us to compare the Mott insulating regime and the non-interacting regime without changing tunnel-coupling or confinement. Our results pave the way for further studies of the Mott insulator, including spin-ordering and ultimately the question of d-wave superfluidity.     

Orbital Kondo effect in carbon nanotubes

Progress in the fabrication of nanometre-scale electronic devices is opening new opportunities to uncover deeper aspects of the Kondo effect--a characteristic phenomenon in the physics of strongly correlated electrons. Artificial single-impurity Kondo systems have been realized in various nanostructures, including semiconductor quantum dots, carbon nanotubes and individual molecules. The Kondo effect is usually regarded as a spin-related phenomenon, namely the coherent exchange of the spin between a localized state and a Fermi sea of delocalized electrons. In principle, however, the role of the spin could be replaced by other degrees of freedom, such as an orbital quantum number. Here we show that the unique electronic structure of carbon nanotubes enables the observation of a purely orbital Kondo effect. We use a magnetic field to tune spin-polarized states into orbital degeneracy and conclude that the orbital quantum number is conserved during tunnelling. When orbital and spin degeneracies are present simultaneously, we observe a strongly enhanced Kondo effect, with a multiple splitting of the Kondo resonance at finite field and predicted to obey a so-called SU4 symmetry.     

理论研究半金属TiB2的电子结构和光学特性

为了系统地分析半金属TiB₂的能带结构及光学特性，采用密度泛函理论的第一性原理平面波赝势方法，计算分析了TiB₂的电子结构及光学特性。能带结构表明TiB₂具有直接带隙宽度为0.388 eV的半金属材料，在费米能级附近，态密度的价带主要由Ti的3p价电子和B的2p价电子起作用，导带由Ti的3d价电子起主要贡献。从获得的光学特性参数发现在光子能量为0.73 eV处，Ti的4s3p和B的2p电子发生共振，复介电函数的峰值主要出现在低能区，材料对紫外光的最大吸收系数为4.03×10⁵cm^-1。本研究得到的光学特性参数在光电子器件、微电子和紫外探测器等制作方面有着较好的参考作用。     

C_（60）@（n,0）与C_（20）@（n,n）的组装与性质——纳米豆荚的量子化学计算与研究

采用从头计算法对锯齿豆荚管C60@（n,0）的结构与电子性质进行量子化学计算,结果表明,在由一条松散堆积的富勒烯链填充的纳米管之费米能级附近电子结构可以近似为这两个已发生固定相对位移组成部分电子结构的叠加.把这种固定的能带位移近似扩展到由一条密堆积C60链严格填充的（n,0）纳米管中,在电子性质方面会出现一种从半导体（n=17）到金属（n=18～19）的戏剧性变化.并且有报道C60填充（17,0）半导体纳米管所形成的导带上之精细双峰结构已被观察到.这种理论上最小的纳米豆荚其直径为1.064nm.     

Coupling of spin and orbital motion of electrons in carbon nanotubes

Electrons in atoms possess both spin and orbital degrees of freedom. In non-relativistic quantum mechanics, these are independent, resulting in large degeneracies in atomic spectra. However, relativistic effects couple the spin and orbital motion, leading to the well-known fine structure in their spectra. The electronic states in defect-free carbon nanotubes are widely believed to be four-fold degenerate, owing to independent spin and orbital symmetries, and also to possess electron-hole symmetry. Here we report measurements demonstrating that in clean nanotubes the spin and orbital motion of electrons are coupled, thereby breaking all of these symmetries. This spin-orbit coupling is directly observed as a splitting of the four-fold degeneracy of a single electron in ultra-clean quantum dots. The coupling favours parallel alignment of the orbital and spin magnetic moments for electrons and antiparallel alignment for holes. Our measurements are consistent with recent theories that predict the existence of spin-orbit coupling in curved graphene and describe it as a spin-dependent topological phase in nanotubes. Our findings have important implications for spin-based applications in carbon-based systems, entailing new design principles for the realization of quantum bits (qubits) in nanotubes and providing a mechanism for all-electrical control of spins in nanotubes.     

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.