一维长程关联无序系统中的电子态

利用傅里叶滤波法在一维Anderson无序系统中产生了具有幂律谱密度公式s(q)∝q^-p形式的长程关联随机能量序列，并利用传输矩阵方法计算了系统中引入了长程关联后的局域长度，同时应用负本征值理论对系统中的电子态密度进行了分析，并分别把计算结果与系统中不具有长程关联时的局域长度与电子态密度进行了比较.结果表明，长程幂律关联的引入对电子态的性质产生了很大的影响，当关联指数p≥2.0时，在系统能带中心范围内发生了部分局域态向退局域态的转变，而同时电子态密度也发生了很大的变化，出现了六个范霍夫奇点，系统的能带范围也相应地得到展宽. 关键词： 无序系统 长程关联 局域长度 电子态密度     

Orientational correlations and order in A3C60

A tight-binding method which has been previously applied to study the effect of uncorrelated orientational disorder on conduction-band properties is extended here to the case of systems with long-range order and/or short-range correlations. The density of states and conductivity are not highly sensitive to the specific short-range correlations, so long as the system is not too close to being fully ordered. Hence the strong effects of disorder found previously appear to be robust and should play an important role in the interpretation of normal-state properties of A₃C₆₀.     

磁场下含结构缺陷多组分超晶格中的局域电子态和电子输运

在有效质量近似理论下，利用转移矩阵和有效垒高方法研究了有限磁场下含结构缺陷的多组分超晶格中局域电子态的性质.在考虑各组分层有效质量的失配时，外加磁场会导致磁耦合效应的出现.磁耦合效应不仅引起局域电子能级的量子化，并且随着朗道指数或磁场强弱的变化，局域能级及其局域程度都会发生显著移动，特别是对高能区域的局域电子态影响更大.此外，还计算了电子输运系数，讨论了含结构缺陷的三组分超晶格中局域电子能级与输运谱透射禁区中的共振透射峰的关系，发现两者之间有着很好的对应关系，为相应的实验研究提供了依据. 关键词： 超晶格 局域电子态 磁场     

Electronic localization in disordered systems

A brief review is given of the current understanding of the electronic structure, transport properties and the nature of the electronic states in disordered systems. A simple explanation for the observed exponential behaviour in the density of states (Urbach tails) based on short-range Gaussian fluctuations is presented. The theory of Anderson localization in a disordered system is reviewed. Basic concepts, and the physics underlying the effects of weak localization, are discussed. The scaling as well as the self-consistent theory of localization are briefly reviewed. It is then argued that the problem of localization in a random potential within the so-called ladder approximation is formally equivalent to the problem of finding a bound state in a shallow potential well. Therefore all states are exponentially localized in d=1 and d=2. The fractal nature of the states is also discussed. Scaling properties in highly anisotropic systems are also discussed. A brief presentation of the recently observed metal-to-insulator transition in dequals;2 is given and, finally, a few remarks about interaction effects in disordered systems are presented.     

Electronic structures of vacancies in Co_3Sn_2S_2

Co_3Sn_2S_2 has attracted a lot of attention for its multiple novel physical properties, including topological nontrivial surface states, anomalous Hall effect, and anomalous Nernst effect. Vacancies, which play important roles in functional materials, have attracted increasing research attention. In this paper, by using density functional theory calculations, we first obtain band structures and magnetic moments of Co_3Sn_2S_2 with exchange–correlation functionals at different levels. It is found that the generalized gradient approximation gives the positions of Weyl points consistent with experiments in bulk Co_3Sn_2S_2. We then investigate the electronic structures of defects on surfaces with S and Sn terminations which have been observed in experiments. The results show that the single sulfur vacancy on the S-terminated surface introduces localized bond states inside the bandgap near the Fermi level. For di-and tri-sulfur vacancies, the localized defect states hybridize with neighboring ones, forming bonding states as well as anti-bonding states. The Sn vacancy on the Sn-terminated surface also introduces localized bond states, which are merged with the valence bands. These results provide a reference for future experimental investigations of vacancies in Co_3Sn_2S_2.     

Delocalized 2-magnons eigenstates in long-range correlated random Heisenberg chains

We consider the one-dimensional quantum disordered Heisenberg ferromagnetic chain model with long-range correlated exchange couplings and study the nature of collective two-spin excitations. By using an exact diagonalization of the Hamiltonian in the two-spin flip subspace, we compute the spin wave participation number to characterize the localized or delocalized nature of the two-magnon states. For strongly correlated random exchange couplings, extended two-spin excitations with finite energy appear. Integrating the time-dependent Schroedinger equation, we follow the time-evolution of an initially localized two-spin state. We find that, associated with the emergence of extended spin waves, the wave-packet mean-square displacement develops a ballistic spread. Further, the single-spin wave-packet acquires an asymmetric profile due to the kinematic interaction between the excited spins.     

Correlations in hypernuclear matter

We investigate short-range correlations in nuclear and hypernuclear matter. Self-energies due to short-range correlations and their influence on the nucleon and Λ -hyperon spectral functions are described in an approach accounting for a realistic treatment of mean-field dynamics and a self-consistently derived quasi-particle interaction. Landau-Migdal theory is used to derived the short-range interaction from a phenomenological Skyrme energy density functional, subtracting the long-range pionic contributions to the nucleonic spectral functions. We discuss our results for different hyperon-baryon ratios to show the influence of strangeness on the correlations in hypernuclear matter.     

Large Deviations in Weakly Interacting Boundary Driven Lattice Gases

One-dimensional, boundary-driven lattice gases with local interactions are studied in the weakly interacting limit. The density profiles and the correlation functions are calculated to first order in the interaction strength for zero-range and short-range processes differing only in the specifics of the detailed-balance dynamics. Furthermore, the effective free-energy (large-deviation function) and the integrated current distribution are also found to this order. From the former, we find that the boundary drive generates long-range correlations only for the short-range dynamics while the latter provides support to an additivity principle recently proposed by Bodineau and Derrida.     

飞秒激光控制的分子量子动力学研究：(Ⅰ)三维二能级系统

结合MCDTDH方法和优化控制理论，以吡嗪分子为例，模拟了在给定不同的目标态下具有3个振动模两个电子态的分子系统的量子动力学过程. 以电子激发态作为目标态，优化激光场为一个楔形脉冲，它所激发的电子波函数在两个调制模空间中振荡最后达到平衡位置，并有较高的目标态产生率.发现目标态的选择强烈地影响波函数随时间的演变情况，若目标态在各个模的平衡位置，在优化激光场的作用下，电子波函数被直接激发到其平衡位置；若目标态不在振动模的平衡位形，其电子波函数经过强烈的振荡以达到平衡态. 关键词： 优化控制 MCTDH 方法 分子量子动力学     

(De)localization and the mobility edges in a disordered double chain with long-range intrachain correlation and short-range interchain correlation

Correlation effects and phase transitions are central issues in current studies on disordered systems. In this paper, we study the electronic properties of a disordered double chain with long-range intrachain correlation and short-range interchain correlation. Based on detailed numerical calculations, finite size scaling analysis and empirical analytical calculations, we obtain a phase diagram containing rich physics due to the interplay among the disorder, short-range and long-range correlations. Besides the long-range correlation induced localization-delocalization transitions, we find both first-order and second-order quantum phase transitions on changing the short-range correlation. Interestingly, the localization may be suppressed by increasing the disorder strength in some parameter regime and the 'anti-correlation' leads to the most delocalized state. Our studies shine some light on the mechanism of the charge transport in DNA molecules, where both types of correlated disorders are present.     

Effect of Ni and Co impurities on the electronic structure and magnetic properties of BCC iron

A theory of disordered binary alloys A_xB_1−x (A=Ni, Co; B=Fe; x0.06) is used to determine the changes in the electronic structure and magnetic properties of body centered cubic (BCC) iron induced by doping with nickel and cobalt impurities. This approximation is an extension of the cluster-Bethe lattice method, in which we incorporate electronic correlations, itinerant and localized nature of electrons 3d, and both long-range and short-range chemical correlations. The magnetism is described by means of a Hubbard Hamiltonian that in conjunction with Green's functions techniques is used to calculate local densities of electronic states. For it we take an atom in the real lattice and it is joined to a Bethe's lattice with like coordination number. The magnetic moments on sites occupied for A and B atoms are obtained self-consistently. Nickel and cobalt impurities in BCC iron can provide crucial information on the modification of the electronic band structure and magnetic moments from pure Fe. The results obtained are compared with those of both pure Fe and binary alloys of Co–Fe and Ni–Fe, which have been obtained by other authors using methods such as: first-principles electronic structure calculations using the layer Korringa–Kohn–Rostoker (KKR), the full-potential linearized augmented plane wave method, the KKR coherent potential approximation combined with the local-density functional method and by the tight-binding linear-muffin-tin orbitals method, obtained good agree. These results and other that recently we have published indicate to us that our methodology can be a new alternative for calculations of the electronic structure and magnetic properties of impurities and alloys of ferromagnetic transition metals.     

Ab initio studies of half-metallic ferromagnetism in carbon-doped CeO2

The electronic structures and magnetic properties in Carbon-doped CeO₂ have been investigated by means of first-principles calculations based on the LSDA+U scheme. The results demonstrate a magnetic moment of 2.00 μ_B per supercell with one Carbon dopant which mainly stems from Hund’s rule coupling based on rather localized 2p, 5d and 4f states. The hole-mediated long-range magnetic coupling between local magnetic moments can be attributed to the collective effects of the p–p, p–d, and p–f hybridizations between C and neighboring O or Ce atoms. Ferromagnetism and half-metallic characteristics of C-doped CeO₂ make it possible to be an ideal material for spintronic devices.     

Thermodynamics and dynamics of systems with long-range interactions

We review simple aspects of the thermodynamic and dynamical properties of systems with long-range pairwise interactions (LRI), which decay as 1/r^d+σ at large distances r in d dimensions. Two broad classes of such systems are discussed. (i) Systems with a slow decay of the interactions, termed “strong” LRI, where the energy is super-extensive. These systems are characterized by unusual properties such as inequivalence of ensembles, negative specific heat, slow decay of correlations, anomalous diffusion and ergodicity breaking. (ii) Systems with faster decay of the interaction potential, where the energy is additive, thus resulting in less dramatic effects. These interactions affect the thermodynamic behavior of systems near phase transitions, where long-range correlations are naturally present. Long-range correlations are often present in systems driven out of equilibrium when the dynamics involves conserved quantities. Steady state properties of driven systems with local dynamics are considered within the framework outlined above.     

Collective excitations in the unitary correlation operator method and relativistic QRPA studies of exotic nuclei

The collective excitation phenomena in atomic nuclei are studied in two different formulations of the random-phase approximation (RPA): (i) RPA based on correlated realistic nucleon-nucleon interactions constructed within the unitary correlation operator method (UCOM) and (ii) relativistic RPA derived from effective Lagrangians with density-dependent meson-exchange interactions. The former includes the dominant interaction-induced short-range central and tensor correlations by means of unitary transformation. It is shown that UCOM-RPA correlations induced by collective nuclear vibrations recover a part of the residual long-range correlations that are not explicitly included in the UCOM Hartree-Fock ground state. Both RPA models are employed in studies of the isoscalar giant monopole resonance in closed-shell nuclei across the nuclide chart, with an emphasis on the sensitivity of its properties on the constraints for the range of the UCOM correlation functions. Within the relativistic quasiparticle RPA (RQRPA) based on the relativistic Hartree-Bogolyubov model, the occurrence of pronounced low-lying dipole excitations is predicted in nuclei towards the proton drip line. From the analysis of the transition densities and the structure of the RQRPA amplitudes, it is shown that these states correspond to the proton pygmy dipole resonance. The text was submitted by the authors in English.     

Structural, elastic, vibrational and electronic properties of amorphous Al2O3 from ab initio calculations

First-principles molecular dynamics calculations of the structural, elastic, vibrational and electronic properties of amorphous Al(2)O(3), in a system consisting of a supercell of 80 atoms, are reported. A detailed analysis of the interatomic correlations allows us to conclude that the short-range order is mainly composed of AlO(4) tetrahedra, but, in contrast with previous results, also an important number of AlO(6) octahedra and AlO(5) units are present. The vibrational density of states presents two frequency bands, related to bond-bending and bond-stretching modes. It also shows other recognizable features present in similar amorphous oxides. We also present the calculation of elastic properties (bulk modulus and shear modulus). The calculated electronic structure of the material, including total and partial electronic density of states, charge distribution, electron localization function and the ionicity for each species, gives evidence of correlation between the ionicity and the coordination for each Al atom.     

Investigation on the electronic transport properties of MgS nanotube based molecular devices – a first-principles study

The electronic transport properties of pure MgS nanotube based molecular devices, Mn-substituted nanotubes and Se-substituted nanotubes are investigated using density functional theory. The state of the art of this work is to study the transport properties of MgS nanotubes with substitution impurities across electrodes. The electronic transport properties are discussed in terms of device density of states and transmission spectrum of MgS nanotubes. The effects of Mn substitution and Se substitution in nanotubes are studied. The major contribution to density of states arises only from p orbitals in MgS nanotubes. The substitution effect and bias voltages also have influence in the density of states. The transmission spectrum provides information about the transmission of electrons along the nanotube. The information provided in this work gives a clear vision to fine-tune MgS nanostructures with improved transport property in nanoelectronic device fabrication.     

Localized electronic states in -layer-based superlattices with structural defects

Using an effect-barrier height method, we study the properties of the localized electronic states in an N-layer-based superlattice with structural defects within the framework of effective-mass theory. The coupling effect between normal and lateral degrees of freedom of an electron on the localized electronic states in both symmetric and asymmetric triple layer superlattices with structural defects has been considered numerically. The results show that the localized states display different behaviors in both symmetric and asymmetric structures in spite of the minibands being not influenced by the structural symmetry. Moreover, the coupling effect causes the minibands, minigaps and localized electron levels to depend on the transverse wave number k_xy. A brief physical analysis is given.