Electronic and Shallow Impurity States in Semiconductor Heterostructures Under an Applied Electric Field

With the use of variational method to solve the effective mass equation, we have studied the electronic and shallow impurity states in semiconductor heterostructures under an applied electric field. The electron energy levels are calculated exactly and the impurity binding energies are calculated with the variational approach. It is found that the behaviors of electronic and shallow impurity states in heterostructures under an applied electric field are analogous to that of quantum wells. Our results show that with the increasing strength of electric field, the electron confinement energies increase, and the impurity binding energy increases also when the impurity is on the surface, while the impurity binding energy increases at first, to a peak value, then decreases to a value which is related to the impurity position when the impurity is away from the surface. In the absence of electric field, the result tends to the Levine＇s ground state energy （-1/4 effective Rydberg） when the impurity is on the surface, and the ground impurity binding energy tends to that in the bulk when the impurity is far away from the surface. The dependence of the impurity binding energy on the impurity position for different electric field is also discussed.     

Spin-valley-dependent transport and giant tunneling magnetoresistance in silicene with periodic electromagnetic modulations

The transport property of electrons tunneling through arrays of magnetic and electric barriers is studied in silicene.In the tunneling transmission spectrum, the spin-valley-dependent filtered states can be achieved in an incident energy range which can be controlled by the electric gate voltage. For the parallel magnetization configuration, the transmission is asymmetric with respect to the incident angle θ, and electrons with a very large negative incident angle can always transmit in propagating modes for one of the spin-valley filtered states under a certain electromagnetic condition. But for the antiparallel configuration, the transmission is symmetric about θ and there is no such transmission channel. The difference of the transmission between the two configurations leads to a giant tunneling magnetoresistance(TMR) effect.The TMR can reach to 100% in a certain Fermi energy interval around the electrostatic potential. This energy interval can be adjusted significantly by the magnetic field and/or electric gate voltage. The results obtained may be useful for future valleytronic and spintronic applications, as well as magnetoresistance device based on silicene.     

强外电场作用下二甲基硅酮的分子结构和激发态

采用密度泛函(DFT)方法B3P86在6 311++G(d,p)基组水平上优化得到了分子轴方向不同电偶极 场(-0.04～0.04a.u.)作用下,二甲基硅酮的基态电子状态、几何结构、电偶极矩和分子总能量.在优化构型下 用同样的基组采用杂化CIS DFT方法(CIS B3P86)研究了同样外电场条件下对二甲基硅酮的激发能和振子强度 的影响.计算结果表明,分子几何构型与电场大小和方向呈现强烈的依赖,正向电场下基态偶极矩随电场强度线 性增加,分子总能量降低,当反向电场大于0.03a.u.时,偶极距方向改变,总能量增加;激发能随电场增加急剧减 小,且对电场方向的依赖呈现出不对称性,满足Grozema关系.电场对振子强度的影响比较复杂,但仍满足跃迁选 择定则.     

Effects of vacuum fluctuation suppression on atomic decay rates

The use of atomic decay rates as a probe of sub-vacuum phenomena will be studied. Because electromagnetic vacuum fluctuations are essential for radiative decay of excited atomic states, decay rates can serve as a measure of the suppression of vacuum fluctuations in non-classical states, such as squeezed vacua. In such states, the renormalized expectation value of the square of the electric field or the energy density can be periodically negative, representing suppression of vacuum fluctuations. We explore the extent to which atomic decays can be used to measure the mean squared electric field or energy density. We consider a scheme in which atoms in an excited state transit a closed cavity whose lowest mode contains photons in a non-classical state. A crucial feature of our analysis is that we do not employ the rotating wave approximation. The change in the decay probability of the atom in the cavity due to the non-classical state can, under certain circumstances, serve as a measure of the mean squared electric field or energy density in the cavity. We make some estimates of the magnitude of this effect, which indicate that an experimental test might be possible, although very challenging.     

Stability of ferromagnetism in Hubbard models with nearly flat bands

Whether spin-independent Coulomb interaction in an electron system can be the origin of ferromagnetism has been an open problem for a long time. Recently, a constructive approach to this problem has been developed, and the existence of ferromagnetism in the ground states of certain Hubbard models was established rigorously. A special feature of these Hubbard models is that their lowest bands (in the corresponding single-electron problems) are completely flat. Here we study models obtained by adding small but arbitrary translation-invariant perturbation to the hopping Hamiltonian of these flat-band models. The resulting models have nearly flat lowest bands. We prove that the ferromagnetic state is stable against a single-spin flip provided that Coulomb interactionU is sufficiently large. (It is easily found that the same state is unstable against a single-spin flip ifU is small enough.) We also prove upper and lower bounds for the dispersion relation of the lowest energy eigenstate with a single flipped spin, which bounds establish that the model has healthy spin-wave excitation. It is notable that the (local) stability of ferromagnetism is proved in nonsingular Hubbard models, in which we must overcome competition between the kinetic energy and the Coulomb interaction. We also note that this is one of the very few rigorous and robust results which deal with truly non-perturbative phenomena in many-electron systems. The local stability strongly suggests that the Hubbard models with nearly flat bands have ferromagnetic ground states. We believe that the present models can be studied as paradigm models for (insulating) ferromagnetism in itinerant electron systems.     

Slave-boson mean-field theory of the Mott transition in the two-band Hubbard model

We apply the slave-boson approach of Kotliar and Ruckenstein to the two-band Hubbard model with an Ising like Hund's rule coupling and bands of different widths. On the mean-field level of this approach we investigate the Mott transition and observe both separate and joint transitions of the two bands depending on the choice of the inter- and intra-orbital Coulomb interaction parameters. The mean-field calculations allow for a simple physical interpretation and can confirm several aspects of previous work. Beside the case of two individually half-filled bands we also examine what happens if the original metallic bands possess fractional filling either due to finite doping or due to a crystal field which relatively shifts the atomic energy levels of the two orbitals. For appropriate values of the interaction and of the crystal field we can observe a band insulating state and a ferromagnetic metal.     

氯乙烯在外电场下的激发态结构研究

采用密度泛函B3P86方法在6-311G基组上优化了不同外电场作用下氯乙烯分子的基态几何结构、电偶极矩和分子的总能量,然后利用杂化CIS-DFT方法(CIS-B3P86)在相同基组下探讨了无电场时氯乙烯分子前9个激发态的激发能、波长和振子强度和外电场对氯乙烯分子激发态的影响规律.结果表明,分子的几何构型与外电场大小有着强烈的依赖关系.随着外电场的增大,分子总能量先增大后减小,电偶极矩μ先减小后增大.激发能随电场增加快速减小,表明在外电场作用下,氯乙烯分子易于激发和离解.激发态波长随电场的增大而不断增大,且其电子跃迁光谱都集中在紫外区.     

Dependence of optical properties of monoclinic MnWO4 on the electric field of incident light

Considering the electric field of incident light along four particular directions [100], [110], [011], and [010], the optical properties of monoclinic MnWO₄ were investigated by the first-principle methods. The calculated electronic structures show that the O 2p states and Mn 3d states dominate the top of the valence bands, while the W 5d and Mn 3d states play a key role in the bottom of the conduction bands. The dielectric function and other optical properties, including absorption coefficient, reflectivity spectra, and energy-loss spectra, were calculated and analyzed. The results predicted the maximum static dielectric function when the electric field of incident light was along the [100] direction; meanwhile the absorption edge was calculated to be consistent with the energy band gap and the values and positions of peaks in absorption coefficient are related with the electric field of light. Otherwise, it is found that the appearance of peaks in the energy-loss spectra is also dependent on the electric field and simultaneously corresponds to the edge of absorption spectra and the peaks' position of reflectivity spectra.     

The polaron effect on the binding energy of a shallow donor impurity in quantum-well wires in an electric field

Using a variational technique, the effect of electron-longitudinal optical (LO) phonon interaction on the ground and the first few excited states of a hydrogenic impurity in a semiconductor quantum wire of rectangular cross section under an external electric field is studied theoretically for the impurity atom doped at various positions. The results for the binding energy as well as polaronic correction are obtained as a function of the size of the wire, the applied uniform electric field and the position of the impurity. It is found that the presence of optical phonons changes significantly the values of the impurity binding energies of the system. Taking into account the electron–LO phonon interaction the 1s→2p_y and 1s→2p_z transition energies are calculated as a function of applied electric field for different impurity positions.     

Ferroelectric phase transition in graphene with the Hubbard interaction

It has been revealed that, as an external dc electric field is applied to graphene with the Hubbard interaction between electrons, a spontaneous electric field perpendicular to the applied field can appear. This effect can be due to the nonequilibrium electron subsystem in graphene. The spontaneous field characteristics have been found as a function of the parameters of the problem.     

Tunable Fano resonances in the ballistic transmission and tunneling lifetime in a biased bilayer graphene nanostructure

Dynamics of the Dirac fermions, in particular the transmission coefficient and the resonant tunneling lifetime are studied across a bilayer graphene electrostatic double barrier structure modulated by an in plane homogeneous electric field. Asymmetric Fano type resonances are noted for the first time in the transmission spectrum of the bilayer graphene nanostructures and are found to be highly sensitive to the direction of incidence of the charge carriers and the applied homogeneous electric field. The effect of the external field on the extended and the evanescent modes is also analysed. Resonant tunneling lifetime is found to be highly anisotropic in nature. The chiral carriers are either accelerated or decelerated by the electric field depending on the energy of the quasi-bound states, the angle of incidence and the magnitude of the applied field. Effects of the external field on the localization of the chiral carriers are also discussed.     

外电场作用下苯乙烯分子结构和电子光谱

采用密度泛函B3P86方法在6-311G基组水平上优化得到了在不同外电场(0—0.05a.u.)作用下,苯乙烯分子的基态电子状态、几何结构、电偶极矩和分子总能量.在优化构型下利用杂化CIS-DFT方法(CIS-B3P86)研究了同样外电场条件下对苯乙烯的激发能和振子强度的影响.计算结果表明,分子几何构型与电场大小呈现强烈的依赖关系,分子偶极矩随电场的增加而增大.分子总能量随着电场增加而降低.激发能随电场增加快速减小,表明在电场作用下,分子易于激发和解离. 关键词： 苯乙烯 电场 激发态 杂化CIS-DFT     

Models of bands and Fermi surfaces for electron-doped cuprates

The properties of Fermi surfaces and electron bands in electron-doped cuprates have been studied. The possible origins of a hole pocket in the nodal direction and a pseudogap at hot spots are discussed, including stripe phases and double bands in an antiferromagnetically correlated Fermi liquid. Within the framework of the mean field method, it is shown that both t-t′-t″-U Hubbard model solutions with a homogeneous antifer-romagnetic spin structure and those with a diagonal stripe structure can reproduce the fragmentar character of the Fermi surface. The appearance of hole pockets in various structures is related either to states in the lower Hubbard band or to states localized on domain walls. The behavior of a gap at the leading edge of the energy distribution of photoelectrons and its dependence on oxygen removal in the course of annealing are considered.     

Spin-charge density waves in the Hubbard model

The ground state of the Hubbard model in a square lattice is examined in the Hartree-Fock mean field approximation at zero temperature. At small finite hole doping, the system has periodically distributed soliton like structures whose modulations are incommensurate. In a self-consistent way, the Fermi energy can always be located in a gap. The incommensurate states have lower energies than the commensurate antiferromagnetic states calculated at the same filling. These soliton structures persist even when a sizeable nearest neighbor repulsive interaction is included.     

Mott transition in kagomé lattice Hubbard model

We investigate the Mott transition in the kagomé lattice Hubbard model using a cluster extension of dynamical mean field theory. The calculation of the double occupancy, the density of states, and the static and dynamical spin correlation functions demonstrates that the system undergoes the first-order Mott transition at the Hubbard interaction U/W approximately 1.4 (W:bandwidth). In the metallic phase close to the Mott transition, we find the strong renormalization of three distinct bands, giving rise to the formation of heavy quasiparticles with strong frustrated interactions. It is elucidated that the quasiparticle states exhibit anomalous behavior in the temperature-dependent spin correlation functions.     

Characteristics of Level Anticrossing in Parallel Electric and Magnetic Fields

Using the matrix diagonalization method, we have studied two kinds of level anticrosing of Rydberg cesium atom in parallel electric and magnetic fields. Our numerical results reveal that in the vicinity position of level crossing between different parity states in a magnetic field, the energy levels and other behaviors of the states are quite sensitive to the electric field. We tabulate some features which may be as a guide in experimental verification.     

Effect of temperature and magnetic field on disorder in semiconductor structures

We present the results of consistent theoretical analysis of various factors that may lead to influence of temperature and external magnetic field on disorder in semiconductor structures. Main attention is paid to quantum well (QW) structures in which only QWs or both QW and barriers are doped (the doping level is assumed to be close to the value corresponding to the metal–insulator transition). The above factors include (i) ionization of localized states to the region of delocalized states above the mobility edge, which is presumed to exist in the impurity band; (ii) the coexistence in the upper and lower Hubbard bands (upon doping of QWs as well as barriers); in this case, in particular, the external magnetic field determines the relative contribution of the upper Hubbard band due to spin correlations at doubly filled sites; and (iii) the contribution of the exchange interaction at pairs of sites, in which the external magnetic field can affect the relation between ferromagnetic and antiferromagnetic configurations. All these factors, which affect the structure and degree of disorder, lead to specific features in the temperature dependence of resistivity and determine specific features of the magnetoresistance. Our conclusions are compared with available experimental data.     

外电场对NO在Graphene负载的Pd单原子上的吸附特性的调控

本研究中,通过基于密度泛函理论的第一性原理并考虑范德华力修正计算了Graphene负载的Pd单原子界面特性以及NO的吸附特性(包括吸附构型的结构参数、吸附能和电子结构等),并着重研究了电场对其吸附特性的调控规律及其内在机理.结果表明：1) NO在Pd/Graphene上能够形成较强的化学吸附,吸附能为1.09 eV.吸附的NO分子中的N-O键拉长. Pd-d态与NO-p态的强杂化作用都表明NO分子在Pd-Graphene上被活化. 2)在电场作用下Graphene负载的单原子Pd上的电荷随施加的电场逐渐变化. 3)跟没有施加电场的NO吸附的体系相比,当对NO吸附体系施加沿Z正方向的电场时,NO的吸附增加,吸附的NO从衬底获得更多的负电荷,而Pd所带的正电荷逐步减少;当对NO吸附体系施加沿Z负方向的电场时,NO的吸附减弱,吸附的NO从衬底获得的负电荷逐渐减少,而Pd所带的正电荷逐步增加. 4)外加电场能够有效地调控NO的吸附特性,并调控NO与衬底之间的电荷转移进而调控其电子结构.     

External electric field effects on the electronic and hydrogenic impurity states in ellipsoidal and semi-ellipsoidal quantum dots

In the effective mass approximation, energy eigenvalues of an electron confined in ellipsoidal and semi-ellipsoidal quantum dots, with and without hydrogenic impurity, under the influence of an external electric field have been investigated, using the matrix diagonalization method. The lower-laying states of the electron as functions of the electric field strength, the dot size and its geometry are calculated. Our results show that the electronic states are strongly affected by the applied electric field, the size and the geometry of the dot.     

硼球烯B_(40)在外电场下的基态性质和光谱特性

以6-31G*为基组,采用密度泛函PBE0方法研究了不同外电场(0—0.060 a.u.)对硼球烯B_(40)的基态几何结构、电荷分布、能量、电偶极矩、能隙、红外及拉曼光谱特性的影响;继而采用含时的TD-PBE0方法研究了硼球烯B_(40)在外电场下的电子光谱.研究结果表明:外电场的加入导致分子对称性降低,当电场从0 a.u.变化到0.060 a.u.时,偶极矩逐渐增加,体系总能量和能隙一直减小;外电场的加入将改变红外和拉曼光谱特征,如谐振频率的移动以及红外和拉曼峰的增强或减弱;外电场对硼球烯B_(40)的电子光谱影响较大,当电场从0 a.u.变化到0.060 a.u.时,电子光谱发生红移,同时对振子强度有很大影响,原来振子强度最强的激发态变弱或成为禁阻跃迁,而原来振子强度很弱或禁阻的激发态变得最强.可以通过改变外电场来改变B_(40)的基态性质,以及控制B_(40)的光谱特性.