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The transmission through quantum dots (QDs) is calculated using the recursion method. In our calculation, the effect of finite offset is taken into account. The results show that the shapes of the QDs determine the number of resonant tunneling peaks and the distances between the peaks decrease as the radii of the QDs increase. The intensities of the conductance are strongly dependent on the barrier widths. The conductance peaks are split when transmitting through two QDs. The theoretical results qualitatively agree with the available experimental data. Our calculated results should be useful for the application of QDs to photoelectric devices. (C) 2002 American Institute of Physics.

In the framework of effective-mass envelope function theory, the valence energy subbands and optical transitions of the InAs/GaAs quantum ring are calculated by using a four-band valence band model. Our model can be used to calculate the hole states of quantum wells, quantum wires, and quantum dots. The effect of finite offset and valence band mixing are taken into account. The energy levels of the hole are calculated in the different shapes of rings. Our calculations show that the effect of the difference between effective masses of holes in different materials on the valence subband structures is significant. Our theoretical results are consistent with the conclusion of the recent experimental measurements and should be useful for researching and making low-dimensional semiconductor optoelectronic devices. (C) 2002 American Institute of Physics.

The time evolution of the quantum mechanical state of an electron is calculated in the framework of the effective-mass envelope function theory for an InAs/GaAs quantum dot. The results indicate that the superposition state electron density oscillates in the quantum dot, with a period on the order of femtoseconds. The interaction energy E-ij between two electrons located in different quantum dots is calculated for one electron in the ith pure quantum state and another in the jth pure quantum state. We find that E-11]E-12]E-22, and E-ij decreases as the distance between the two quantum dots increases. We present a parameter-phase diagram which defines the parameter region for the use of an InAs/GaAs quantum dot as a two-level quantum system in quantum computation. A static electric field is found to efficiently prolong the decoherence time. Our results should be useful for designing the solid-state implementation of quantum computing. (C) 2001 American Institute of Physics.

A theoretical model accounting for the macropolarization effects in wurtzite III-V nitrides quantum wells (QWs) is presented. Energy dispersions and exciton binding energies are calculated within the framework of effective-mass theory and variational approach, respectively. Exciton-associated transitions (EATs) are studied in detail. An energy redshift as high as 450 meV is obtained in Al0.25GaN0.75/GaN QWs. Also, the abrupt reduction of optical momentum matrix elements is derived as a consequence of quantum-confined Stark effects. EAT energies are compared with recent photoluminescence (PL) experiments and numerical coherence is achieved. We propose that it is the EAT energy, instead of the conduction-valence-interband transition energy that is comparable with the PL energy. To restore the reduced transition rate, we apply an external electric field. Theoretical calculations show that with the presence of the external electric field the optical matrix elements for EAT increase 20 times. (C) 2001 American Institute of Physics.

In the framework of effective mass envelope function theory, the electronic states of the InAs/GaAs quantum ring are studied. Our model can be used to calculate the electronic states of quantum wells, quantum wires, and quantum dots. In calculations, the effects due to the different effective masses of electrons in rings and out rings are included. The energy levels of the electron are calculated in the different shapes of rings. The results indicate that the inner radius of rings sensitively changes the electronic states. The energy levels of the electron are not sensitively dependent on the outer radius for large rings. If decreasing the inner and outer radii simultaneously, one may increase the energy spacing between energy levels and keep the ground state energy level unchanged. If changing one of two radii (inner or outer radius), the ground state energy level and the energy spacing will change simultaneously. These results are useful for designing and fabricating the double colors detector by intraband and interband translations. The single electron states are useful for studying the electron correlations and the effects of magnetic fields in quantum rings. Our calculated results are consistent with the recent experimental data of nanoscopic semiconductor rings. (C) 2001 American Institute of Physics.

Quantum-confined Stark effects in InAs/GaAs self-assembled quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated in the presence of perpendicular and parallel electric field. In our calculation, the effect of finite offset, valence band mixing, and strain are all taken into account. The results show that the perpendicular electric field weakly affects the electron ground state and hole energy levels. The energy levels are affected strongly by the parallel electric field. For the electron, the energy difference between the ground state and the first excited state decreases as electric field increases. The optical transition energies have clear redshifts in electric field. The theoretical results agree well with the available experimental data. Our calculated results are useful for the application of quantum dots to photoelectric devices. (C) 2000 American Institute of Physics. [S0021-8979(00)11001-7].

In this article, we give the electronic structure and optical transition matrix elements of coupled quantum dots (QDs) arranged as different cubic lattices: simple cubic (sc), body-centered cubic (bcc), and face-centered cubic (fcc) superlattices. The results indicate that electron and hole energies of bcc, sc, and fcc superlattices are the lowest, the highest, and the middle, respectively, for the same subband under the same QD density or under the same superlattice constant. For a fixed QD density, the confinement effects in sc, fcc, and bcc superlattices are the strongest, the middle, and the weakest, respectively. There are only one, two, and four confined energy bands, with energies lower than the potential barrier for sc, bcc, and fcc QD superlattices, respectively. The results have great significance for researching and making semiconductor quantum dot devices. (C) 1998 American Institute of Physics. [S0021-8979(98)02119-7]

The effect of electric field on the electronic structure of a spherical quantum dot is studied in the framework of the effective-mass envelope-function theory. The dependence of the energy of electron states and hole states on the applied electric field and on the quantum dot size is investigated; the mixing of heavy holes and light holes is taken into account. The selection rule for the optical transition between the conduction band and valence band states is obtained. The exciton binding energies are calculated as functions of the quantum dot radius and the strength of the electric field.

A numerical analysis of an electron waveguide coupler based on two quantum wires coupled by a magnetically defined barrier is presented with the use of the scattering-matrix method. For different geometry parameters and magnetic fields, tunneling transmission spectrum is obtained as a function of the electron energy. Different from that of conventional electron waveguide couplers, the transmission spectrum of the magnetically coupled quantum wires does not have the symmetry with regard to those geometrically symmetrical ports, It was found that the magnetic field in the coupling region drastically enhances the coupling between the two quantum wires for one specific input port while it weakens the coupling for the other input port. The results can be well understood by the formation of the edge states in the magnetically defined barrier region. Thus, whether these edge states couple or decouple to the electronic propagation modes in the two quantum wires, strongly depend on the relative moving directions of electrons in the propagating mode in the input port and the edge states in the magnetic region. This leads to a big difference in transmission coefficients between two quantum wires when injecting electrons via different input ports. Two important coupler specifications, the directivity and uniformity, are calculated which show that the system we considered behaves as a good quantum directional coupler. (C) 1997 American Institute of Physics.

The one-dimensional energy bands and corresponding conductivities of a T-shaped quantum-dot superlattice are studied in various cases: different periods, with potential barriers between dots, and in transverse electric fields. It is found that the conductivity of the superlattices has a similar energy relation to the conductance of a single quantum dot, but vanishes in the energy gap region. The energy band of a superlattice with periodically modulated conducting width in the perpendicular magnetic field is calculated for comparison with magneto-transport experiments. It is found that due to the edge state effect the electron has strong quantum transport features. The energy gaps change with the width of the channel, corresponding to the deep peaks in the conductance curve. This method of calculating the energy bands of quantum-dot superlattices is applicable to complex geometric structures without substantial difficulty.

We investigate theoretically spin polarization in a square AB ring and in a circular AB ring with the Rashba spin-orbit interaction (RSOI) and the magnetic flux. It is shown that in the presence of both the RSOI and the perpendicular magnetic field, the AB rings can work as a spin polarizer, and the spin polarization transport can be modulated by the values of the system parameters. In addition, we find that the square ring is more suitable for a spin polarizer due to its higher stability.

The electronic structure and optical properties of InAs/GaSb/AlSb/GaSb superlattice (M-structure) are investigated in the framework of eight-band effective-mass theory, with the interface potential considered. The calculated energy gaps agree excellently with the experimental results. Via calculations, we find that the electronic structure of M-structure strongly depends on the geometrical structure of superlattice. The electron effective mass increases notably with the thickness of GaSb and AlSb layers, and AlSb layer is more favorable to obtain large electron effective mass than GaSb layer. Increased thickness of AlSb layer also leads to larger variation range of valence band maximum (VBM) and so M-structure has more tunable VBM than InAs/GaSb superlattice. Also the VBM of M-structure rises considerably with the increment of GaSb layer thickness and is almost independent of InAs layer thickness. We further find that M-structure has no remarkable superior optical absorption coefficient over InAs/GaSb superlattice. However, with larger electron effective mass and more tunable valence band maximum compared with InAs/GaSb superlattice, M-structure can be used as barrier in InAs/GaSb superlattice infrared detector to reduce the dark current. And the quantum efficiency of infrared photodiodes will not depend on the bias voltage when the M-structure is appropriately doped and carefully designed based on the dependence of its electronic structure on the superlattice geometry.

Using first-principles calculations, we investigate the electronic and magnetic properties of Zn vacancy in ZnO with and without Li-doping. It is found that the Zn vacancy can induce magnetism but the formation energy of the system is high. We also found that the Li-dopant at either the substitutional sites or the interstitial sites and both at two sites can lower the formation energy of Zn vacancy. The total magnetic moments of the system is increased after Li doping at the substitutional site, while it is decreased after Li doping at the interstitial site. In addition, the extended tails of the wave functions of Zn vacancy make long-ranged spin couplings possible. Li atoms at the substitutional sites further stabilize the long-ranged ferromagnetism induced by Zn vacancies. Thus, it is possible to tune the magnetism of ZnO through defect engineering.

The hole-mediated magnetism in Mn-doped GaN nanowires is investigated using the k·p method and the mean-field model. The Curie temperature (TC) as a function of the hole density p can be explained based on the calculated band structure of the nanowires. For low Mn concentration, TC vs. p shows many peaks stem from the peaks of the one-dimensional density of states. When the Mn concentration is increased, TC is enhanced, and the peaks of TC versus p are fully merged by the thermal distribution of the holes in the valence band. It is found that the Curie temperature in Mn-doped GaN wire can be higher than room temperature, in agreement with experiment [Song et al., J. Phys.: Condens. Matter 17, 5073 (2005)]. The ferromagnetism in Mn-doped GaN wire is slightly anisotropic due to the small spin-orbit coupling.

The ballistic spin transport in one-dimensional waveguides with the Rashba effect is studied. Due to the Rashba effect, there are two electron states with different wave vectors for the same energy. The wave functions of two Rashba electron states are derived, and it is found that their phase depend on the direction of the circuit and the spin directions of two states are perpendicular to the circuit, with the +pi/2 and -pi/2 angles, respectively. The boundary conditions of the wave functions and their derivatives at the intersection of circuits are given, which can be used to investigate the waveguide transport properties of Rashba spin electron in circuits of any shape and structure. The eigenstates of the closed circular and square loops are studied by using the transfer matrix method. The transfer matrix M(E) of a circular arc is obtained by dividing the circular arc into N segments and multiplying the transfer matrix of each straight segment. The energies of eigenstates in the closed loop are obtained by solving the equation det[M(E)-I]=0. For the circular ring, the eigenenergies obtained with this method are in agreement with those obtained by solving the Schrodinger equation. For the square loop, the analytic formula of the eigenenergies is obtained first The transport properties of the AB ring and AB square loop and double square loop are studied using the boundary conditions and the transfer matrix method In the case of no magnetic field, the zero points of the reflection coefficients are just the energies of eigenstates in closed loops. In the case of magnetic field, the transmission and reflection coefficients all oscillate with the magnetic field; the oscillating period is Phi(m)=hc/e, independent of the shape of the loop, and Phi(m) is the magnetic flux through the loop. For the double loop the oscillating period is Phi(m)=hc/2e, in agreement with the experimental result. At last, we compared our method with Koga's experiment. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3253752]

The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic coupling between Gd or Nd ions in the nearest neighbor sites is ferromagnetic. The stability of the ferromagnetic coupling between Gd ions can be enhanced by appropriate electron doping into ZnO:Gd system and the room-temperature ferromagnetism can be achieved. However, for ZnO:Nd system, the ferromagnetism between Nd ions can be enhanced by appropriate holes doping into the sample. The room-temperature ferromagnetism can also be achieved in the \emph{n}-conducting ZnO:Nd sample. Our calculated results are in good agreement with the conclusions of the recent experiments. The effect of native defects (V$_{\rm{Zn}}$, V$_{\rm{O}}$) on the ferromagnetism is also discussed., Comment: 5 pages, 5 figures

Using first-principles methods, we systematically study the mechanism of defect formation and electronic structures for 3d transition-metal impurities (V, Cr, Mn, Fe, and Co) doped in silicon nanowires. We find that the formation energies of 3d transition-metal impurities with electrons or holes at the defect levels always increase as the diameters of silicon nanowires decrease, which suggests that self-purification, i.e., the difficulty of doping in silicon nanowires, should be an intrinsic effect. The calculated results show that the defect formation energies of Mn and Fe impurities are lower than those of V, Cr, and Co impurities in silicon nanowires. It indicates that Mn and Fe can easily occupy substitutional site in the interior of silicon nanowires. Moreover, they have larger localized moments, which means that they are good candidates for Si-based dilute magnetic semiconductor nanowires. The doping of Mn and Fe atom in silicon nanowires introduces a pair of energy levels with t(2) symmetry. One of which is dominated by 3d electrons of Mn or Fe, and the other by neighboring dangling bonds of Si vacancies. In addition, a set of nonbonding states localized on the transition-metal atom with e symmetry is also introduced. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000445]

We investigate the couplings between different energy band valleys in a metal-oxide-semiconductor field-effect transistor (MOSFET) device using self-consistent calculations of million-atom Schrodinger-Poisson equations. Atomistic empirical pseudopotentials are used to describe the device Hamiltonian and the underlying bulk band structure. The MOSFET device is under nonequilibrium condition with a source-drain bias up to 2 V and a gate potential close to the threshold potential. We find that all the intervalley couplings are small, with the coupling constants less than 3 meV. As a result, the system eigenstates derived from different bulk valleys can be calculated separately. This will significantly reduce the simulation time because the diagonalization of the Hamiltonian matrix scales as the third power of the total number of basis functions. (C) 2008 American Institute of Physics.

Elastic constants, the bulk modulus, Young's modulus, band-gap bowing coefficients, spontaneous and piezoelectric polarizations, and piezoelectric coefficients of hexagonal AlxGa1-xN ternary alloys are calculated using first-principles methods. The fully relaxed structures and the structures subjected to homogeneous biaxial and uniaxial tension are investigated. We show that the biaxial tension in the plane perpendicular to the c axis and the uniaxial tension along the c axis all reduce the bulk modulus, whereas they reduce and enhance Young's modulus, respectively. We find that the biaxial and uniaxial tension can enhance the bowing coefficients. We also find that the biaxial tension can enhance the total polarization, while the uniaxial tension will suppress the total polarization. (C) 2008 American Institute of Physics.

We calculate the electronic structures and binding energy of a hydrogenic impurity in a hierarchically self-assembled GaAs/AlxGa1-xAs quantum dot (QD) in the framework of effective-mass envelope-function theory. The variation of the electronic structures and binding energy with the QD structure parameters and the position of the impurity are studied in detail. We find that (1) acceptor impurity energy levels depend more sensitively on the size of the QD than those of a donor impurity; (2) all impurity energy levels strongly depend on the GaAs quantum well (QW) width; (3) a donor impurity in the QD has only one binding energy level except when the GaAs QW is large; (4) an acceptor impurity in the QD has two binding energy levels, which correspond to heavy- and light-hole quantum states; (5) the binding energy has a maximum value when the impurity is located below the symmetry axis along the growth direction; and (6) the binding energy has a minimum value when the impurity is located at the top corner of the QD. (c) 2006 American Institute of Physics.

The band structures of wurtzite ZnO are calculated by the empirical pseudopotential method EPM . The eight parameters of the Zn and O atomic pseudopotential form factors are obtained with the formula of Schluter et al. Phys. Rev. B 12, 4200 1975 . The band parameters are extracted by using a k· p Hamiltonian to fit the EPM results. The calculated band-edge energies Eg, EA, EB, and EC at the point are in good agreement with the experimental results. Based on the band parameters obtained, valence subbands of wurtzite ZnO/MgxZn1−xO tensile-strained quantum wells with different well widths and Mg compositions are calculated by the six-band k· p method. Published version

The transmission of electrons through a hierarchical self-assembly of GaAs/AlxGa(1-)xAs quantum dots (QDs) is calculated using the coupled-channel recursion method. Our results reveal that the number of conductance peaks does not change when the barrier widths change, but the intensities decrease as the barrier widths increase. The conductance peaks will shift towards low Fermi energies as the transverse width of GaAs QD increases, as the thickness of GaAs quantum well increases, or as the height of GaAs QDs decreases. Our calculated results may be useful in the application of QDs to photoelectric devices. (c) 2005 American Institute of Physics.

The transmission through coupled quantum dots (CQDs) is calculated using the coupled-channel recursion method. Our results reveal that the conductance peaks move to high energy as the CQDs radius decreases or the period increases. If we increase the transverse momentum the conductance peaks move to high energy. Applying this characteristic, we can design a switch device using CQDs by applying a static electric field perpendicular to transmission direction. The theoretical results qualitatively agree with the available experimental data. Our calculated results may be useful for the application of CQDs to photoelectric devices.