Analytical calculations of Eulerian and Lagrangian time correlations in turbulent shear flows

The Taylor series expansion method is used to analytically calculate the Eulerian and Lagrangian time correlations in turbulent shear flows. The short-time behaviors of those correlation functions can be obtained from the series expansions. Especially, the propagation velocity and sweeping velocity in the elliptic model of space-time correlation are analytically calculated and further simplified using the sweeping hypothesis and straining hypothesis. These two characteristic velocities mainly determine the space-time correlations.

Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods

We compare the effectiveness of six exchange/correlation functional combinations (Becke/Lee, Yang and Parr; Becke-3/Lee, Yang and Parr; Becke/Perdew-Wang 91; Becke-3/Perdew-Wang 91; Becke/Perdew 86; Becke-3/Perdew 86) for computing C-N, O-O and N-NO2 dissociation energies and dipole moments of five compounds. The studied compounds are hexabydro-1,3,5-trinitro-1,3,5-triazine (RDX), dimethylnitramine, cyanogen, nitromethane and ozone. The Becke-3/Perdew 86 in conjunction with 6-31G

Studies of magnetic interactions in Mn-doped β-Ga2O3 from first-principles calculations

The magnetic behavior of Mn-doped beta-Ga2O3 is Studied from first-principles calculations within the generalized gradient approximation method. Calculations show that ferromagnetic ordering is always favorable for configurations in which two Mn ions substitute either tetrahedral or octahedral sites, and the ferromagnetic ground state is also sometimes favorable for configurations where one Mn ion substitutes a tetrahedral site and another Mn ion substitutes an octahedral site. However, the configurations of the latter case are less stable than those of the former. (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Studies of magnetic interactions in Ni-doped ZnO from first-principles calculations

The magnetic interactions in Ni-doped ZnO are calculated using GGA and GGA + U method of density functional theory. The following three cases: (i) Ni-doped ZnO, (ii) (Ni, Al)-codoped ZnO, and (iii) (Ni, Li)-codoped ZnO are studied. The ferromagnetic ordering is always favorable for the three cases within GGA method. However, the ferromagnetic state is sometimes favorable after treating within the method of GGA + U. The GGA underestimates the correlated interactions especially when the Ni ions align directly to each other. (C) 2007 Elsevier B.V. All rights reserved.

First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center

National Nature Science Foundation of China (Grant No. 60607015)

Defects in gallium nitride nanowires: First principles calculations

Atomic configurations and formation energies of native defects in an unsaturated GaN nanowire grown along the [001] direction and with (100) lateral facets are studied using large-scale ab initio calculation. Cation and anion vacancies, antisites, and interstitials in the neutral charge state are all considered. The configurations of these defects in the core region and outermost surface region of the nanowire are different. The atomic configurations of the defects in the core region are same as those in the bulk GaN, and the formation energy is large. The defects at the surface show different atomic configurations with low formation energy. Starting from a Ga vacancy at the edge of the side plane of the nanowire, a N-N split interstitial is formed after relaxation. As a N site is replaced by a Ga atom in the suboutermost layer, the Ga atom will be expelled out of the outermost layers and leaves a vacancy at the original N site. The Ga interstitial at the outmost surface will diffuse out by interstitialcy mechanism. For all the tested cases N-N split interstitials are easily formed with low formation energy in the nanowires, indicating N-2 molecular will appear in the GaN nanowire, which agrees well with experimental findings.

Magnetic coupling properties of mn-doped ZnO nanowires: First-principles calculations

Based on the density functional theory, we study the magnetic coupling properties of Mn-doped ZnO nanowires. For the nanowires with passivated surfaces, the antiferromagnetic state is found and the Mn atoms have a clustering tendency. When the distance between two Mn atoms is large, the system energetically favors the paramagnetic or spin-glass state. For the nanowires with unpassivated surfaces, the ferromagnetic (FM) coupling states appear between the two nearest Mn atoms, and the zinc vacancies can further stabilize the FM states between them. The electrons with enough concentration possibly mediate the FM coupling due to the negative exchange splitting of conduction band minimum induced by the s-d coupling, which could be useful in nanomaterial design for spintronics. (C) 2008 American Institute of Physics.

Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations

The electronic structure, elastic constants, Poisson's ratio, and phonon dispersion curves of UC have been systematically investigated from the first-principles calculations by the projector-augmented-wave (PAW) method. In order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the local density approximation (LDA) + U and generalized gradient approximation (GGA) + U formalisms for the exchange correlation term. We systematically study how the electronic properties and elastic constants of UC are affected by the different choice of U as well as the exchange-correlation potential. We show that by choosing an appropriate Hubbard U parameter within the GGA + U approach, most of our calculated results are in good agreement with the experimental data. Therefore. the results obtained by the GGA + U with effective Hubbard parameter U chosen around 3 eV for UC are considered to be reasonable. (C) 2009 Elsevier B.V. All rights reserved.

Structural, elastic, and electronic properties of cubic perovskite BaHfO3 obtained from first principles

We investigated the structural, elastic, and electronic properties of the cubic perovskite-type BaHfO3 using a first-principles method based on the plane-wave basis set. Analysis of the band structure shows that perovskite-type BaHfO3 is a wide gap indirect semiconductor. The band-gap is predicted to be 3.94 eV within the screened exchange local density approximation (sX-LDA). The calculated equilibrium lattice constant of this compound is in good agreement with the available experimental and theoretical data reported in the literatures. The independent elastic constants (C-11, C-12, and C-44), bulk modules B and its pressure derivatives B', compressibility beta, shear modulus G, Young's modulus Y, Poisson's ratio nu, and Lame constants (mu, lambda) are obtained and analyzed in comparison with the available theoretical and experimental data for both the singlecrystalline and polycrystalline BaHfO3. The bonding-charge density calculation make it clear that the covalent bonds exist between the Hf and 0 atoms and the ionic bonds exist between the Ba atoms and HfO3 ionic groups in BaHfO3. (C) 2009 Elsevier B.V. All rights reserved.

Magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO: First-principles calculations

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 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-Zn, V-O) on the ferromagnetism is also discussed. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3176490]

Deep levels in high resistivity GaN detected by thermally stimulated luminescence and first-principles calculations

Thermally stimulated luminescence spectroscopy has been applied to study the deep centres in unintentionally doped high resistivity GaN epilayers grown by the metal organic chemical vapour deposition method on c-sapphire substrates. Two trap states with activation energies of 0.12 and 0.62 eV are evaluated from two luminescence peaks at 141.9 and 294.7 K in the luminescence curve. Our spectroscopy measurement, in combination with more accurate first-principles studies, provided insights into the microscopic origin of these levels. Our investigations suggest that the lower level at 0.12 eV might originate from C-N, which behaves as a hole trap state; the deeper level at 0.62 eV can be correlated with V-Ga that corresponds to the yellow luminescence band observed in low-temperature photoluminescence spectra.

Variational calculations of neutral bound excitons in GaAs quantum-well wires

The binding energy of an exciton bound to a neutral donor (D-0,X) in GaAs quantum-well wires is calculated variationally as a function of the wire width for different positions of the impurity inside the wire by using a two-parameter wavefunction. There is no artificial parameter added in our calculation. The results we have obtained show that the binding energies are closely correlated to the sizes of the wire, the impurity position, and also that their magnitudes are greater than those in the two-dimensional quantum wells compared. In addition, we also calculate the average interparticle distance as a function of the wire width. The results are discussed in detail.

Effects of magnetic field on the electronic structure of wurtzite quantum dots: Calculations using effective-mass envelope function theory

The Hamiltonian of the wurtzite quantum dots in the presence of an external homogeneous magnetic field is given. The electronic structure and optical properties are studied in the framework of effective-mass envelope function theory. The energy levels have new characteristics, such as parabolic property, antisymmtric splitting, and so on, different from the Zeeman splitting. With the crystal field splitting energy Delta(c)=25 meV, the dark excitons appear when the radius is smaller than 25.85 A in the absence of external magnetic field. This result is more consistent with the experimental results reported by Efros [Phys. Rev. B 54, 4843 (1996)]. It is found that dark excitons become bright under appropriate magnetic field depending on the radius of dots. The circular polarization factors of the optical transitions of randomly oriented dots are zero in the absence of external magnetic field and increase with the increase of magnetic field, in agreement with the experimental results. The circular polarization factors of single dots change from nearly 0 to about 1 as the orientation of the magnetic field changes from the x axis of the crystal structure to the z axis, which can be used to determine the orientation of the z axis of the crystal structure of individual dots. The antisymmetric Hamiltonian is very important to the effects of magnetic field on the circular polarization of the optical transition of quantum dots.

Giant Zeeman splitting in manganese-doped ZnSe quantum spheres: Eight-band effective-mass calculations

We deduce the eight-band effective-mass Hamiltonian model for a manganese-doped ZnSe quantum sphere in the presence of the magnetic field, including the interaction between the conduction and valence bands, the spin-orbit coupling within the valence bands, the intrinsic spin Zeeman splitting, and the sp-d exchange interaction between the carriers and magnetic ion in the mean-field approximation. The size dependence of the electron and hole energy levels as well as the giant Zeeman splitting energies are studied theoretically. We find that the hole giant Zeeman splitting energies decrease with the increasing radius, smaller than that in the bulk material, and are different for different J(z) states, which are caused by the quantum confinement effect. Because the quantum sphere restrains the excited Landau states and exciton states, in the experiments we can observe directly the Zeeman splitting of basic states. At low magnetic field, the total Zeeman splitting energy increases linearly with the increasing magnetic field and saturates at modest field which is in agreement with recent experimental results. Comparing to the undoped case, the Zeeman splitting energy is 445 times larger which provides us with wide freedom to tailor the electronic structure of DMS nanocrystals for technological applications.