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Mechanical and electronic properties of an antiperovskite-type superconductor ZnNNi3 as well as its isostructural and isovalent counterparts MgNNi3 and CdNNi3 have been studied by using the first-principles calculations. Lattice constant a, bulk modulus B, elastic constants of cubic lattice (C11, C12, and C44), compressibility K, shear modulus G, tetragonal shear modulus G′, effective charges, as well as electronic structures of the three compounds have been calculated. The results show that the lattice constants of the three compounds have a relationship a(ZnNNi3)

We study the optimal teleportation based on Bell measurements via the thermal states of a two-qubit Heisenberg XXX chain in the presence of Dzyaloshinsky-Moriya (DM) anisotropic antisymmetric interaction and obtain the optimal unitary transformation. The explicit expressions of the output state and the teleportation fidelity are presented and compared with those of the standard protocol. It is shown that in this protocol the teleportation fidelity is always larger and unit fidelity is achieved at zero temperature. The DM interaction can enhance the teleportation fidelity at finite temperatures, as opposed to the effect of the interaction in the standard protocol. Cases with other types of anisotropies are also discussed., Comment: Accepted by EPL

The electronic structure and exciton states of cylindrical ZnO nanorods with radius from 2 to 6 nm are investigated based on the framework of the effective-mass theory. Using the adiabatic approximation, the exciton binding energies taking account of the dielectric mismatch are solved exactly when the total angular momentum of the exciton states L=0 and L=±1. We find that the exciton binding energies can be enhanced greatly by the dielectric mismatch and the calculated results are almost consistent with the experimental data. Meanwhile, we obtain the optical transition rule when the small spin-obit splitting Δso of ZnO is neglected. Furthermore, the radiative lifetime and linear optical susceptibilities χ(w) of the exciton states are calculated theoretically. The theoretical results are consistent with the experimental data very well.

We consider the electron-hole pair confined in a simplified infinite potential. The low-lying excition states in a ZnO cylindrical nanodisk are calculated based on effective-mass theory. To further understand the optical properties, we calculate the linear optical susceptibilities chi(w) and the radiative recombination lifetime tau of excitons in a ZnO nanodisk. The exciton radiative lifetime in a cylindrical nanodisk is of the order of tens of picoseconds, which is small compared with the lifetime of bulk ZnO material. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3006134]

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.

The electronic structure and optical gain of wurtzite ZnO nanowires are investigated in the framework of effective-mass envelope-function theory. We found that as the elliptical aspect ratio e increases to be larger than a critical value, the hole ground states may change from optically dark to optically bright. The optical gain of ZnO nanowires increases as the hole density increases. For elliptical wire with large e, the y-polarized mode gain can be several thousand cm(-1), while the x-poiarized mode gain may be 26 times smaller than the former, so they can be used as ultraviolet linearly polarized lasers. (C) 2008 American Institute of Physics.

The Rashba spin splitting of the minibands of coupled InAs/GaAs pyramid quantum dots is investigated using the k center dot p method and valence force field model. The Rashba splitting of the two dimensional miniband in the lateral directions is found due to the structure inversion asymmetry in the vertical direction while the miniband in the vertical direction has no Rashba spin splitting. As the space between dots increases, the Rashba coefficients decrease and the conduction-band effective mass increases. This Rashba spin splitting of the minibands will significantly affect the spin transport properties between quantum dots. (C) 2008 American Institute of Physics.

We study the electronic structures and magnetic properties of the anatase TiO2 doped with 3d transition metals (V, Cr, Mn, Fe, Co, Ni), using first-principles total energy calculations based on density functional theory (DFT). Using a molecular-orbital bonding model, the electronic structures of the doped anatase TiO2 are well understood. A band coupling model based on d-d level repulsions between the dopant ions is proposed to understand the chemical trend of the magnetic ordering. Ferromagnetism is found to be stabilized in the V-, Cr-, and Co-doped samples if there are no other carrier native defects or dopants. The ferromagnetism in the Cr- and Co-doped samples may be weakened by the donor defects. In the Mn-, and Fe-doped samples, the ferromagnetism can be enhanced by the acceptor and donor defects, respectively.

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.

The electronic states of a hydrogenic donor impurity in GaAs∕GaAlAs quantum wells are investigated theoretically in the framework of effective-mass envelope function theory, including the effect of Rashba spin-orbit coupling. The splits of electron energy levels are calculated. The results show that (1) the split energy of the excited state is larger than that of the ground state; (2) the split energy peak appears as the GaAs well width increases from zero; and (3) the maximum split energy reaches about 1.6meV. Our results are useful for the application of Rashba spin-orbit coupling to photoelectric devices.

The center-of-mass motion of quasi-two-dimensional excitons with spin-orbit coupling is calculated within the framework of effective mass theory. The results indicate that the spin-orbit coupling will induce a controllable bright-to-dark transition in a quasi-two-dimensional exciton system. This procedure can work as a way to increase the lifetime of excitons.

The electronic structure and Zeeman splittings of wurtzite Cd1-xMnxSe quantum spheres are studied using the k center dot p method and mean-field model. It is interesting to find that the Zeeman splittings of some hole states in quantum spheres are highly anisotropic due to the spin-orbit coupling and wurtzite crystal structure. The anisotropy of the Zeeman splittings of hole ground states in large dots is large, while that in small dot is small because the hole ground states vary with radius. An external electrical field can change the Zeeman splitting significantly, and tune the g factor from nearly 0 to about 100.

The electronic structures of N quantum dot molecules (QDMs) are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels are calculated. In the calculations, the effects of finite offset and valence-band mixing are taken into account. The theoretical method can be used to calculate the electronic structures of any QDM. The results show that (1) electronic energy levels decrease monotonically and the energy difference between the N QDMs decreases as the quantum dot (QD) radius increases; (2) the electron energy level is lower and quantum confinement is smaller for the larger N QDM; (3) the hole ground state energy level is lower for the one dot QDM than N (greater 1) QDMs if the QD radius is larger than about 5nm due to the valence-band mixing. The results are useful for the application of the N QDM to photoelectric devices.

Using the first-principles band-structure method and the special quasirandom structures approach, the authors have investigated the band structure of random AlxInyGa1-x-yN quaternary alloys. They show that the wave functions of the band edge states are more localized on the InN sites. Consequently, the photoluminescence transition intensity in the alloy is higher than that in GaN. The valence band maximum state of the quaternary alloy is also higher than GaN with the same band gap, indicating that the alloy can be doped more easily as p-type. (c) 2007 American Institute of Physics.

The center-of-mass motion of a quasi-two-dimensional exciton with spin-orbit coupling (SOC) in the presence of a perpendicular electric field is calculated by perturbation theory. The results indicate that a quasi-two-dimensional exciton with SOC can exhibit the spin Hall effect (SHE), which is similar to two-dimensional electrons and holes. A likely way to establish exciton SHE in experiments and a possible phase transition from dark to bright state driven by SOC are suggested.

The Curie temperature of diluted magnetic semiconductor (DMS) nanowires and nanoslabs is investigated using the mean-field model. The Curie temperature in DMS nanowires can be much larger than that in corresponding bulk material due to the density of states of one-dimensional quantum wires, and when only one conduction subband is filled, the Curie temperature is inversely proportional to the carrier density. The T-C in DMS nanoslabs is dependent on the carrier density through the number of the occupied subbands. A transverse electric field can change the DMS nanowires from the paramagnet to ferromagnet, or vice versae. (c) 2007 American Institute of Physics.

We calculate the binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped quantum dot (QD) in the framework of effective-mass envelope-function theory using the plane wave basis. The variation of the binding energy with edge length, position of the impurity, and external electric field is studied in detail. A finite potential model is adopted in our calculations. Compared with the infinite potential model [C. I. Mendoza et al., Phys. Rev. B 71, 075330 (2005)], the following results are found: (1) if the impurity is located in the interior of the QD, our results give a smaller binding energy than the infinite potential model; (2) the binding energies are more sensitively dependent on the applied electric field in the finite potential model; (3) the infinite potential model cannot give correct results for a small QD edge length for any location of the impurity in the QD; (4) some degeneracy is lifted when the dot is no longer cubic.

The atomistic pseudopotential quantum mechanical calculations for million atom nanosized metal-oxide-semiconductor field-effect transistors (MOSFETs) are presented. When compared with semiclassical Thomas-Fermi simulation results, there are significant differences in I-V curve, electron threshold voltage, and gate capacitance. In many aspects, the quantum mechanical effects exacerbate the problems encountered during device minimization, and it also presents different mechanisms in controlling the behaviors of a nanometer device than the classical one.

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 Stark effect on excitons in a bilayer system is investigated theoretically within the framework of the effective-mass approximation. The calculations indicate that the energy of the excitons decreases as the value of the in-plane electric field F increases at a fixed value of the distance d between the layers. However, the energy of the excitons increases with d at a fixed value of F. In particular, it increases linearly at small values of d but increases as 1/d at large values. Therefore, it can be concluded that excitons in a bilayer system have a small binding energy equal to the absolute value of the excitonic energy at large d or small F. In addition, the radiative lifetime of heavy-hole excitons in this system is calculated and is found to be short at small values of both F and d. The radiative lifetime of heavy-hole excitons in a bilayer system can be increased by two orders by an in-plane electric field of 2 kV/cm when d is twice the excitonic Rydberg. (c) 2006 American Institute of Physics.

By comparing the results of some well-controlled calculation methods, we analyze the relative importance of bulk band structure, multi-bulk-band coupling, and boundary conditions in determining colloidal quantum dot conduction band eigenenergies. We find that while the bulk band structure and correct boundary conditions are important, the effects of multi-bulk-band coupling are small.

We have studied the equilibrium and nonequilibrium electronic transports through a double quantum dot coupled to leads in a symmetrical parallel configuration in the presence of both the inter- and the intradot Coulomb interactions. The influences of the interdot interaction and the difference between dot levels on the local density of states (LDOS) and the differential conductance are paid special attention. We find an interesting zero-bias maximum of the differential conductance induced by the interdot interaction, which can be interpreted in terms of the LDOS of the two dots. Due to the presence of the interdot interaction, the LDOS peaks around the dot levels epsilon(i) are split, and as a result, the most active energy level which supports the transport is shifted near to the Fermi level of the leads in the equilibrium situation. (c) 2006 American Institute of Physics.

We study electron transport through an Aharonov-Bohm (AB) interferometer with a noninteracting quantum dot in each of its arms. Both a magnetic flux ϕ threading through the AB ring and the Rashba spin-orbit (SO) interaction inside the two dots are taken into account. Due to the existence of the SO interaction, the electrons flowing through different arms of the AB ring will acquire a spin-dependent phase factor in the tunnel-coupling strengths. This phase factor, as well as the influence of the magnetic flux, will induce various interesting interference phenomena. We show that the conductance and the local density of states can become spin polarized by tuning the magnetic flux and the Rashba interaction strength. Under certain circumstances, a pure spin-up or spin-down conductance can be obtained when a spin-unpolarized current is injected from the external leads. Therefore, the electron spin can be manipulated by adjusting the Rashba spin-orbit strength and the structure parameters.

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.

Quantum-confined Stark effects in GaAs∕AlxGa1−xAs 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 an electric field in different directions. In our calculation, the effect of finite offset, valence-band mixing, the effects due to the different effective masses of electrons and holes in different regions, and the real quantum dot structures are all taken into account. The results show that the electron and hole energy levels and the optical transition energies can cause blueshifts when the electric field is applied along the opposite to the growth direction. Our calculated results are useful for the application of hierarchical self-assembly of GaAs∕AlxGa1−xAs quantum dots to photoelectric devices.

We have studied the current–voltage properties of a double quantum dot (DQD) connected by leads in arrangements that vary from series to symmetrical parallel configurations, in the presence of strong intradot Coulomb interaction. The influences of the connecting configurations and the difference between dot levels on the magnitude and symmetry of the total current are examined. We find that the connecting configurations of the dots can determine the number of the current paths and in turn determine the magnitude of the current, while the coupling strengths between the dots and the leads together with the difference of dot levels determine the current–voltage symmetry. The negative differential conductance observed in serial DQD can be explained in terms of the reduction of the current paths.

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.