Electronic states in a step quantum well in a magnetic field

The quantum states and energy spectrum of an electron in a rectangular step quantum well in a magnetic field parallel to the plane of two-dimensional electronic gas are investigated. It is shown that the joint effect of a magnetic field and confining potential of quantum well results in radical change of the electron energy spectrum. The energy dependencies on the parameters of the quantum well and magnetic field induction are investigated. Numerical calculations are carried out for an AlAs/ GaAlAs/ GaAs/ AlAs step quantum well.     

磁场中碳纳米管电子结构的紧束缚法研究

利用石墨平面碳原子轨道作sp2杂化时π电子的紧束缚模型,对磁场中直状单层碳纳米管(SWNTs)的电子结构进行理论推导和分析。磁场对碳纳米管的波矢产生影响,从而使碳纳米管的电子结构及能隙均以磁通量子Φ0(=h/e)为周期随磁通量Φ周期性变化。     

Snaking states on a cylindrical surface in a perpendicular magnetic field

We calculate electronic states on a closed cylindrical surface as a model of a core-shell nanowire. The length of the cylinder can be infinite or finite. We define cardinal points on the circumference of the cylinder and consider a spatially uniform magnetic field perpendicular to the cylinder axis, in the direction South-North. The orbital motion of the electrons depends on the radial component of the field which is nonuniform around the circumference: it is equal to the total field at North and South, but vanishes at the West and East sides. For a strong field, when the magnetic length is comparable to the radius of the cylinder, the electronic states at North and South become localized cyclotron orbits, whereas at East and West the states become long and narrow snaking orbits propagating along the cylinder. The energy of the cyclotron states increases with the magnetic field whereas the energy of the snaking states is stable. Consequently, at high magnetic fields the electron density vanishes at North and South and concentrates at East and West. We include spin-orbit interaction with linear Rashba and Dresselhaus models. For a cylinder of finite length the Dresselhaus interaction produces an axial twist of the charge density relative to the center of the wire, which may be amplified in the presence of the Rashba interaction.     

Singular orbital magnetism of graphene

The origin of the singular diamagnetic susceptibility at the Dirac point is probed through the study of effects of band-gap opening and spatially varying magnetic field. In the presence of a band gap, the susceptibility is nonzero only inside the band gap and exhibits a discrete jump at the band edges down to zero in the conduction and valence bands. The jump height is understood in terms of the pseudo-spin paramagnetism arising from valley degree of freedom. In spatially varying magnetic field with wave vector q, the susceptibility becomes nonzero only in a finite energy region containing the Dirac point, determined by q. This behavior is understood in terms of electronic states numerically calculated in periodic magnetic field.     

Effects of electric and magnetic fields on electronic states and transport of a Hall bar

We study the edge-state band and transport property for a HgTe/CdTe quantum well Hall bar under the combined coupling of a transverse electric field and a perpendicular magnetic field. It is demonstrated that a weak magnetic field can protect one of the two edge states, open or enlarge a gap of the other edge state in the Hall bar. However, an appropriate electric field can remove the gap, restoring the quantum spin Hall effect. Using the scattering matrix method, we study the electronic transport of the system. We find that the electric field can not only make the switch from pure spin-up to spin-down current, but also open or close the edge-state channels in a narrow Hall bar under a weak magnetic field, which provides us with a new way to construct a topological insulator-based spin switch and charge switch.     

Exotic electronic phases in the second Landau level

Recent experiments have shown that two-dimensional electron systems with an externally applied magnetic field are an extremely rich ground for many-body physics. In particular, when only two of the Landau levels (LL) are filled an intricate magnetoresistance is found. This result stems from an interesting competition of electronic phases such as fractional quantum Hall liquids, reentrant integer Hall states, and unique quantized states at even denominator LL filling factors. We present a brief review of the transport properties of these electronic phases and discuss in detail the effects of an added in-plane magnetic field.     

First-principles study of electronic structure and ferromagnetism in Ti-doped ZnO

We perform first-principles spin polarized calculations of the electronic structure of Ti-doped in ZnO. Ferromagnetism in Ti-doped ZnO is identified, which is in agreement with recent experimental and calculated results. A net magnetic moment of 0.715μ_B is found per Ti. At a Ti concentration of 12.5%, total energy calculations show that the ferromagnetic state is 68 meV lower than the antiferromagnetic state. The electronic states near Fermi energy are dominated by strong hybridization between O 2p and Ti 3d, which is just the origin of impurity band in Ti-doped ZnO and also implies that the Ti-O bond is quite covalent instead of purely ionic. Since there is no magnetic element in this compound, Ti-doped ZnO appears to be an unambiguous dilute magnetic semiconductor.     

First-principles study of single intrinsic vacancy formation and its effect on the electronic density states and magnetic moment of V-doped ZnO

We calculated the formation energy of single vacancy in V-doped ZnO in different conditions (oxygen or zinc rich) by first principles. Effect of an intrinsic vacancy on the electronic density of states and magnetic moment of V-doped ZnO (Zn₁₅VO₁₆) with and without single vacancy was also calculated. Our calculation was performed by the CASTEP program within spin-polarized GGA approximation implemented in materials studio software. The formation energy showed that oxygen vacancy inclined to stay far from vanadium (V) and zinc vacancy preferred to stay at a position near V. The calculated formation energy also showed that a zinc vacancy may automatically occur but an oxygen vacancy may not appear automatically. Vanadium doping introduced spin-polarization around Fermi level. For an energy favorable vacancy, an oxygen vacancy had little effect on the electronic density of states. A zinc vacancy made the spin-polarization peaks around Fermi level broaden and decreased their magnitude. For the magnetic moment in energy favorable configurations, an oxygen vacancy had little effect on the magnetic moment; a zinc vacancy significantly decreased the magnetic moment (as high as 63.7%). Changes in magnetic moments were consistent with electronic density of states. Our calculation may interpret various experimental magnetic moment values. Our work also provided a reference for preparing V-doped ZnO-based dilute magnetic semiconductors.     

Transport spectroscopy of a single dopant in a gated silicon nanowire

We report on spectroscopy of a single dopant atom in silicon by resonant tunneling between source and drain of a gated nanowire etched from silicon on insulator. The electronic states of this dopant isolated in the channel appear as resonances in the low temperature conductance at energies below the conduction band edge. We observe the two possible charge states successively occupied by spin-up and spin-down electrons under magnetic field. The first resonance is consistent with the binding energy of the neutral D0 state of an arsenic donor. The second resonance shows a reduced charging energy due to the electrostatic coupling of the charged D- state with electrodes. Excited states and Zeeman splitting under magnetic field present large energies potentially useful to build atomic scale devices.     

Electronic properties of a quantum dot formed by the potentials associated with the surface acoustic wave and constrictions

The electronic structure of dynamic quantum dots formed by surface acoustic waves potential and the confinement potential produced by gate voltage has been investigated within the spin-density-functional theory. We found the addition energy of this kind quantum dot in general decreases as the electron number increases, so the basic feature of the quantized acoustoelectric current with multi-plateaus can be reproduced. The addition energy needed for a second electron entering into the dynamic quantum dot is found to be about 2.21 meV, which is in good agreement with experimental estimations. Moreover, the formation of the Wigner molecule-like states is observed when the number of electrons in the dot exceeds three. By the calculated addition energy and the evolution of the electron density in the presence of a magnetic field, we also explained the influence of the magnetic field on the acoustoelectric current appeared in the experiments.     

The conductivity of a two-dimensional electronic system of finite width in the presence of a strong perpendicular magnetic field and a random potential

Starting from the Kubo formula the conductivity tensor of a two-dimensional electronic system in a perpendicular magnetic field is evaluated. It is shown that at zero temperature only the states at the Fermi level contribute. The Hall conductivity of a purely periodic system of finite width is calculated and compared with earlier suggestions by Thouless et al. For a system described by a periodic and a random potential the Hall conductivity is calculated as a function of the electron density. The results emphasize the importance of disorder independent current carrying states for the Quantum Hall effect which extend along the boundaries of the system. The plateaux values of the Hall conductivity are related to the number of these states, and are independent of the existence of extended bulk states below the Fermi energy.     

Stability of negatively charged ions moving in a magnetic field.

In a magnetic field the center of mass (c.m.) motion of an atom or molecule couples to the electronic motion. It is demonstrated that this coupling dramatically influences the properties of negative ions. Neglecting c.m. effects the external field gives rise to a series of infinitely many bound states of the ion. Center of mass effects terminate this series and turn bound states into short-lived resonance states. Whether bound states exist at all, their number and properties as well as the lifetimes of the resonance states depend on the neutral system to which an electron is attached, and on the magnetic field.     

Quantum rings in tilted magnetic fields

The electronic states of semiconductor quantum rings (QRs) under tilted magnetic fields are studied in the framework of the effective mass and envelope function approximations. For an axial field, the orbital Zeeman contribution prevails leading to the well-known Aharanov–Bohm spectrum, but it slowly decreases as the magnetic field direction declines. For an in-plane field, only the diamagnetic shift survives and it leads to the formation of double quantum well solutions, this result being relevant for experimental techniques which use in-plane magnetic fields to determine the spin of QR ground states. We also investigate the magnetic response of partially overlapped QRs, which are characteristic of high-density samples of self-assembled rings, and find that the spectrum is quite sensitive to ring coupling.     

Electronic correlation effects on the properties of an half-filled octahedron cluster in a magnetic field

The present study focuses on electronic correlation effects on magnetic energy, the spin-spin correlation function of an octahedron cluster in the (3↑, 3 ↓) electronic configuration threaded by a magnetic field. Some other spin configurations are also discussed and various field directions are considered. An accurate diagonalisation technique has been used to solve the Hubbard Hamiltonian. A result is analysed on a linear energy stabilisation at low magnetic flux. Moreover, two types of antiferromagnetic transition versus the flux occurring for a correlation term larger than a critical one have been observed, i.e. the likelihood of a charge excitation before the antiferromagnetic transition. Finally, a comparison between the results obtained from the exact diagonalisation and the Gutzwiller method has been carried out, leading to a suggested modification of the Gutzwiller approach in order to improve it. Received 23 June 1999 and Received in final form 28 July 2000     

FeVO_4电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理方法研究了三斜结构FeVO_4的结构,基态的能带结构、总态密度和分波态密度.将FeVO_4非共线的螺旋磁结构简化为六种不同的反铁磁结构,通过比较不同自旋构型的总能确定了基态磁结构.能带计算和总态密度结果均显示FeVO_4是能隙为2.19 e V的半导体,与实验结果相符.考虑Fe原子的在位库仑能,FeVO_4的能带结构和态密度都发生变化,说明FeVO_4晶体是一个典型的强关联电子体系.     

Theoretical studies on the electronic structure and magnetic properties of Cu(2,5-dmpz)Cl2

First-principles calculations have been performed to study the electronic structure, the metallic and magnetic properties of Cu(2,5-dmpz)Cl₂. The calculations are based on the density functional theory (DFT) with the generalized gradient approximation (GGA) and the full-potential-linearized-augmented plane wave (FPLAPW) method. The total energy, magnetic moment, density of states (DOS) and electronic band structure are calculated. The results reveal that the compound has a stable semiconductive antiferromagnetic (AFM) ground state and a semiconductive ferromagnetic (FM) metastable state, which is in good agreement with the experimental results. Based on the spin distribution and the DOS, it is found that the spin magnetic moment is mainly from the Cu²⁺, and with relative small contribution from Cl, N atoms.     

第一性原理研究电场对BN纳米管电子结构的影响

采用基于密度泛函理论的第一性原理计算研究了电场对BN纳米管的电子结构的影响.首先对在不同电场强度下的纳米管几何结构进行了优化,可以看出纳米管沿轴方向层间距出现了不规则的变化.电子能带结构显示,在电场作用下,zigzag型和armchair型两种结构纳米管的能带向低能方向移动,并且导致纳米管的带隙有显著的减小.电场使得armchair型纳米管的带隙发生了从间接带隙向直接带隙的转变.在电场作用下,纳米管的两端态密度呈现出明显的差异,正负电荷沿轴向出现了沿轴向的空间分离,Mulliken电荷分布图揭示出最高占据轨道和最低未占据轨道分居在纳米管的两端.     

Modifications of Electron States,Magnetization, and Persistent Current in a Quantum Dot by Controlled Curvature

The thin‐layer quantization procedure is used to study the physical implications due to curvature effects on a quantum dot in the presence of an external magnetic field. Among the various physical implications due to the curvature of the system, the absence of the $m=0$ state is the most relevant one. This absence affects the Fermi energy and consequently the thermodynamic properties of the system. In the absence of magnetic fields, it is verified that the rotational symmetry in the lateral confinement is preserved in the electronic states of the system and its degeneracy concerning the harmonicity of the confining potential is broken. In the presence of a magnetic field, however, the energies of the electronic states in a quantum dot with curvature are greater than those obtained for a quantum dot in a flat space, and the profile of degeneracy changes when the field is varied. It is shown that the curvature of the surface modifies the number of subbands occupied in the Fermi energy. In the study of both magnetization and persistent currents, it is observed that Aharonov–Bohm‐type oscillations are present, whereas de Haas–van Alphen‐type oscillations are not well defined.     

Ab initio study of cubic complex Bi2CrCuO6 perovskite

We report a detailed calculation of the structural and electronic properties for the cubic complex Bi₂CrCuO₆ perovskite material by density functional theory. The exchange-correlation potential was included through the generalized gradient approximation. From the adjusting of Murnaghan state equation to the energy as a function of volume data, we obtain an ideal lattice parameter of 7.763 Å. The density of states study was carried out considering the two spin polarizations. Results reveal that this material behaves as a conductor to the spin-down polarization and evidence a semiconductor tendency to the spin-up configuration. This tendency to the half-metallicity character is corroborated by the integer number of magnetic moment (3.0 μ_B), which is attributed to the Cr-spin-up orbital contribution.