电子关联与二维晶格的不稳定性

本文从电子相互作用的屏蔽库仑势出发,构造了Wannier函数来计算二维不稳定晶格的能带及电子波函数,用相关基函数理论计算了二维非均匀体系的电子关联函数,由此研究了电子关联对二维晶格不稳定性的影响。结果表明,二维体系与一维体系不同,电子相互作用使晶格二聚化减弱。 关键词：     

(GaAs)_1(AlAs)_1(001)超晶格与闪锌矿结构Ga_(0.5)Al_(0.5)As合金虚晶能带的对应性

基于线性丸盒轨道原子球近似(LMTO-ASA)数值计算,比较(GaAs)_1(AlAs)_1(001)超晶格与闪锌矿结构Ga_(0.5)Al_(0.5)As合金虚晶能带本征态,发现它们可以用Ⅲ价和Ⅴ价原子平面的分波态进行统一描述,用这种方法详细分析超晶格与闪锌矿结构合金在布里渊区Γ,M(X)和R(L)诸点主要能带本征态之间的对应关系,讨论了超晶格布里渊区能带折叠对本征态的影响。     

低维体系的不稳定性和电子关联

一维和二维体系的费米面会呈现叠套(nesting),于是,晶格结构和电子状态的重新调整(使费米面和布里渊区边界相互重合)可使体系能量降低而形成新的基态,这使低维体系具有不稳定性并产生相变,同时还会形成多种新型元激发(电荷密度波(CDW)、自施密度波(SDW)、孤子(soliton)、极化子(polaron)、分数电荷,spin bag,位相子等)。许多重要的低维体系(导电高分子、二维电子气、氧化物超导体的铜氧层等)都具有强电子耦合5研究电子关联对体系不稳定性的影响是当前凝聚态物理的重要课题。近年来,在此领域内,有两派相反的观点进行着激烈的争论:一派认为电子-电子相互作用会增强晶格不稳定性,而且增强得很多,以致不稳定性主要来自于电子-电子相互作用,电子-晶格相互作用是次要的。另一派则认为电子-电子相互作用会减弱晶格不稳定性,而不稳定性是由电子-晶格相互作用产生的。 本文首先描绘低维体系的不稳定性和各种基态及元激发的物理图象,接着介绍争论双方的论点,随后分析两派分歧的产生原因,进一步指出如何澄清这场争论。从中将说明,Hubbard模型的局限性会带来问题,解决争论的关键是正确地描述电子相互作用,由屏蔽效应而形成的相互作用力程是决定性的因素。当屏蔽较弱时(长程相互作用),电子相互作用的非对角部分比对角     

低维体系的不稳定性和电子关联

一维和二维体系的费米面会呈现叠套(nesting),于是,晶格结构和电子状态的重新调整(使费米面和布里渊区边界相互重合)可使体系能量降低而形成新的基态,这使低维体系具有不稳定性并产生相变,同时还会形成多种新型元激发(电荷密度波(CDW)、自施密度波(SDW)、孤子(soliton)、极化子(polaron)、分数电荷,spin bag,位相子等)。许多重要的低维体系(导电高分子、二维电子气、氧化物超导体的铜氧层等)都具有强电子耦合5研究电子关联对体系不稳定性的影响是当前凝聚态物理的重要课题。近年来,在此领域内,有两派相反的观点进行着激烈的争论:一派认为电子-电子相互作用会增强晶格不稳定性,而且增强得很多,以致不稳定性主要来自于电子-电子相互作用,电子-晶格相互作用是次要的。另一派则认为电子-电子相互作用会减弱晶格不稳定性,而不稳定性是由电子-晶格相互作用产生的。 本文首先描绘低维体系的不稳定性和各种基态及元激发的物理图象,接着介绍争论双方的论点,随后分析两派分歧的产生原因,进一步指出如何澄清这场争论。从中将说明,Hubbard模型的局限性会带来问题,解决争论的关键是正确地描述电子相互作...更多用,由屏蔽效应而形成的相互作用力程是决定性的因素。当屏蔽较弱时(长程相互作用),电子相互作用的非对角部分比对角     

高压下某些导电高分子色散关系的研究

利用晶格动力学方法,研究在高压下几种导电高分子具有不同晶格链时的色散关系及其曲线的变化.链间耦合作用的减弱使横波与纵波的ω差值相应增大,且在BZ边界处拉开一个间隙,这是维度作用的结果.     

(GaAs)1(AlAs)1(001)超晶格与闪锌矿结构Ga0.5Al0.5As合金虚晶能带的对应性

基于线性丸盒轨道原子球近似(LMTO-ASA)数值计算,比较(GaAs)₁(AlAs)₁(001)超晶格与闪锌矿结构Ga_0.5Al_0.5As合金虚晶能带本征态,发现它们可以用Ⅲ价和Ⅴ价原子平面的分波态进行统一描述,用这种方法详细分析超晶格与闪锌矿结构合金在布里渊区Γ,M(X)和R(L)诸点主要能带本征态之间的对应关系,讨论了超晶格布里渊区能带折叠对本征态的影响。 关键词：     

Zn空位对Al-P共掺杂ZnO电子结构影响的第一性原理计算

采用第一性原理平面波赝势法计算ZnO（Al,P）体系的晶格参数和电子结构,重点分析Zn空位对体系晶体结构、形成能、态密度的影响.计算结果表明：Al和P共掺杂过程中,Al_Zn-P_Zn有更低的形成能,能带分析呈现n型.并随着Zn空位浓度的增大使得掺杂后的晶胞体积减小,晶格常数c先增大后减小.存在Zn空位的掺杂体系形成能比Al_Zn-P_O掺杂体系低,体系较稳定.能带分析呈现p型趋势.Al和P以1∶2的比例掺杂时,体系的形成能降低,体系更稳定;同时,比较1个V_Zn和2个V_Zn的Al_Zn-P_Zn共掺杂体系的能带结构发现,随着Zn空位浓度增大,带隙增大,体系p型化特征增强.Al_Zn-2P_Zn共掺杂体系带隙减小为0.56 eV,更有利于提高其导电性质.然而出现2V_Zn后,带隙增大为0.73 eV,小于本征ZnO带隙,p型化程度更强烈;此外态密度分析表明2V_Zn的Al_Zn-2P_Zn共掺杂使得态密度更加分散,更多的电子穿过费米能级使得p型化更明显.因此,将Al/P按1∶2的比例共掺且Zn空位增至2个时,可以获得导电性能更好的p型ZnO.     

Ga掺杂ZnO的电子结构与电性能的研究

采用密度泛函理论广义梯度近似第一性原理计算的方法研究了n型Ga掺杂的纤锌矿结构氧化物ZnO的晶格结构、能带结构和态密度,在此基础上分析了其电性能.计算结果表明,掺杂ZnO氧化物晶格a,b轴增大,c轴略有减小;Ga掺杂ZnO氧化物两能带之间具有0.6eV的直接带隙,需要载流子(电子)跃迁的能隙宽度较未掺杂的ZnO氧化物减小;掺杂体系费米能级附近的态密度大大提高,其能带主要由Gas态、Zns态和Os态电子构成,且他们之间存在着强相互作用,其中Gas态电子对导带贡献最大.电输运性能分析结果表明,Ga掺杂ZnO氧化物导电机构由Znp-Op电子在价带与导带的跃迁转变为Gas-Znd-Os电子在价带与导带的跃迁,这也表明Gas态电子在导电过程中的重要作用;掺杂体系费米能级附近的载流子有效质量较未掺杂体系增大,且价带中的载流子有效质量较大,导带中的载流子有效质量较小.     

二维复式声子晶体中基元配置对声学能带结构的影响

研究了二维复式声子晶体中基元配置对其声学能带结构的影响,发现当声子晶体的基元配置改变时,声子晶体的不可约布里渊区也会改变,而且部分能带的极值不再在高对称线上.特别地,在某些基元配置下,不可约布里渊区扩大为整个第一布里渊区.因此,对于对称性较高的复式晶格声子晶体,可用通常的方法得到能带结构,而对于对称性较低的复式晶格结构声子晶体,只有采用对整个第一布里渊区进行研究的方法,才能获得可信的能带结构及带隙.     

Be，C双受主共掺杂实现P型AlN的第一性原理研究

基于密度泛函理论 Density Functional Theory 的第一性原理平面波超软赝势方法USPP,首先对Be、C掺杂AlN的晶格结构进行优化,得到其稳定结构．然后对Be、C掺杂AlN的晶格参数、结合能、能带结构、电子态密度和电荷集居数进行了详细地计算和分析．计算结果表明：Be-2C共掺杂AlN的构型具有更稳定的结构,能使受主能级变宽、非局域化特征明显．因此,Be-2C共掺杂AlN有望成为一种更稳定高效的p型掺杂手段．     

A study on the tight-binding method

Using the results of a first-principles tight-binding band calculation of diamond, whete all two and three center integrals up to 22nd nearest neighbors are taken into account, various features of the method are studied. These are the stability of the conduction band, the convergence with respect to both the number of neighbors and the reciprocal lattice vectors used in the expansion of the crystalline potential. In order to further improve the results of our tight-binding band calculation the Orbital Correction Method is applied. As an application, a method is developed to calculate localized defect states, which utilizes non-orthogonal tight-binding states.     

Electronic states at junctions of molecular semiconductors

We consider properties of junctions for the field effect transistors (FET) geometry where molecular crystals or conducting polymers are used as semiconducting layers. In the molecular crystal Coulomb interaction of free electrons with surface polar phonons of the dielectric layer can lead to self-trapping of carriers and to the formation of a strongly coupled long-range surface polaron. The effect is further enhanced in presence of the bias electric field and strongly depends on the gate dielectric used.In conducting polymers instead of the usual band bending near the contact interface, new allowed electronic bands appear inside the band gap. As a result the bias electric field and the injected charge penetrate into the polymer via creation of the soliton lattice whose period changes with the distance from the contact surface. The current through the contact is performed via moving solitons.     

Search target band gap with inverse band structure approach for complex superlattices

Because it is too difficult to pick out the needed structures from the vast possible configurations, complex superlattices have not been studied well for a long time. In this paper, an inverse band structure (IBS) approach which combined genetic algorithm search method with an empirical spds* tight-binding energy band calculation to address this problem is presented. Needed direct energy band gaps of Ga(Al)As complex superlattices are found by using this approach. It can be found that the band gap value can be same for different superlattice structures, but other properties of these complex superlattices could be different.     

Quantum hyperdiffusion in one-dimensional tight-binding lattices

Transient quantum hyperdiffusion, namely, faster-than-ballistic wave packet spreading for a certain time scale, is found to be a typical feature in tight-binding lattices if a sublattice with on-site potential is embedded in a uniform lattice without on-site potential. The strength of the sublattice on-site potential, which can be periodic, disordered, or quasiperiodic, must be below certain threshold values for quantum hyperdiffusion to occur. This is explained by an energy band mismatch between the sublattice and the rest uniform lattice and by the structure of the underlying eigenstates. Cases with a quasiperiodic sublattice can yield remarkable hyperdiffusion exponents that are beyond three. A phenomenological explanation of hyperdiffusion exponents is also discussed.     

Influence of exciton-exciton interaction with spin paired charge carriers and exciton-lattice interaction on the surface properties of crystalline solids

Applying tight-binding approximation and spin pairing of like charge carriers in a pair of excitons created in a lattice, the possibility of forming a bound exciton-exciton state is studied. It is found that, provided there exists strong exciton-lattice interaction, such a bound state may be formed and its energy may lie within the valence band deforming the material into a crystalline solid with no energy gap. Lowering of the energy is calculated in naphthalene and anthracene crystals where some experimental results are known. The excess energy released after the formation of such bound state can be adequate, depending on the material, to desorb neutral atoms or eject of electrons from surfaces.     

Calculation of binding energy from moments via Jacobi polynomials

Moments contain essential information for the density of states, and they can be readily computed within the tight-binding framework; therefore, it is desirable to obtain the bond energy from the moments. A linear-scaling moment-based potential via orthogonal polynomials (LMPO) was proposed recently by (Qin, 2010) [29]. Arbitrary orthogonal polynomials can be implemented within the LMPO. This paper will concentrate on Jacobi polynomials, and these polynomials have finite support intervals. In order to match these support intervals with the band edges of the density of states, the band edges need to be obtained first, ideally from the moments. Algorithms obtaining the band edges from the moments are analysed, and a more convergent algorithm is proposed. Then the combination of this band edge algorithm and the LMPO is examined on an s-band system and a d-band tungsten system. As demonstrated from the results, even though the band edges are not fully converged within only a limited number of moments, this combined method is able to converge to the tight-binding results in terms of binding energy. Consequently, this can significantly reduce the computation time.     

Bilayer twisting as a mean to isolate connected flat bands in a kagome lattice through Wigner crystallization

The physics of flat band is novel and rich but difficult to access. In this regard, recently twisting of bilayer van der Waals(vd W)-bounded two-dimensional(2 D) materials has attracted much attention, because the reduction of Brillouin zone will eventually lead to a diminishing kinetic energy. Alternatively, one may start with a 2 D kagome lattice, which already possesses flat bands at the Fermi level, but unfortunately these bands connect quadratically to other(dispersive)bands, leading to undesirable effects. Here, we propose, by first-principles calculation and tight-binding modeling, that the same bilayer twisting approach can be used to isolate the kagome flat bands. As the starting kinetic energy is already vanishingly small, the interlayer vd W potential is always sufficiently large irrespective of the twisting angle. As such the electronic states in the(connected) flat bands become unstable against a spontaneous Wigner crystallization, which is expected to have interesting interplays with other flat-band phenomena such as novel superconductivity and anomalous quantum Hall effect.     

聚二乙炔电子特性研究

将聚二乙炔主链简化为有限的一维复式碳原子链,利用紧束缚近似,在周期性和非周期性边界条件下,考虑π电子在最近邻的跳跃,计算和分析了不同数目聚二乙炔单体聚合而成的有限一维原子链的能谱和态密度,揭示了聚二乙炔电子结构的基本特点.     

Magnetotransport in fractal network with loop sub-structures: Anisotropic effect and delocalization

We make an in-depth analysis of electronic transport and localization properties of non-interacting electrons in a Sierpinski gasket (SPG) fractal lattice in presence of magnetic field within a tight-binding framework. Unlike conventional symmetric systems, asymmetric SPG triangle leads to more conducting behavior, and thus delocalization of energy states, which we examine by calculating magnetic flux driven circular current and inverse participation ratio. The spectral peculiarity, that is the gapped nature of energy spectrum in fractal lattices, is clearly reflected from the variation of current with electron filling, yielding possibilities of getting filling dependent switching action. The effect of temperature is also discussed. Our analysis can be utilized to study magnetotransport properties in any other fractal lattices having loop sub-structures.     

The electronic properties of graphene and graphene ribbons under simple shear strain

A tight-binding model is used to study the energy band of graphene and graphene ribbon under simple shear strain. The ribbon consists of lines of carbon atoms in an armchair or zigzag orientation where a simple shear strain is applied in the x-direction keeping the atomic distances in the y-direction unchanged. Such modification in the lattice gives an energy band that differs in several aspects from the one without any shear and with pure shear. The changes in the spectrum depend on the line displacement of the ribbon, and also on the modified hopping parameter. It is also shown that this simple shear strain tunes the electronic properties of both graphene and graphene ribbon, opening and closing energy gaps for different displacements of the system. The modified density of states is also shown.