Search results for "Density"
showing 10 items of 4402 documents
Structure, morphology and photoluminescence emissions of ZnMoO4: RE 3+=Tb3+ - Tm3+ - X Eu3+ (x = 1, 1.5, 2, 2.5 and 3 mol%) particles obtained by the…
2018
Made available in DSpace on 2018-12-11T17:36:34Z (GMT). No. of bitstreams: 0 Previous issue date: 2018-06-25 Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Ministerio de Economía y Competitividad ZnMoO4 and ZnMoO4: RE3+ = 1% Tb3+, 1% Tm3+, x Eu3+ (x = 1, 1.5, 2, 2.5 and 3 mol%) particles were prepared by a sonochemical method. The influence of the dopant content on photoluminescent behavior was investigated. The X-ray diffraction results confirmed the formation of the α-ZnMoO4 phase with a triclinic crystalline structure. The influence of th…
Superconductivity near a magnetic domain wall
2018
We study the equilibrium properties of a ferromagnetic insulator/superconductor structure near a magnetic domain wall. We show how the domain wall size is affected by the superconductivity in such structures. Moreover, we calculate several physical quantities altered due to the magnetic domain wall, such as the spin current density and local density of states, as well as the resulting tunneling conductance into a structure with a magnetic domain wall.
Spin filtering by proximity effects at hybridized interfaces in spin-valves with 2D graphene barriers
2020
We report on spin transport in state-of-the-art epitaxial monolayer graphene based 2D-magnetic tunnel junctions (2D-MTJs). In our measurements, supported by ab-initio calculations, the strength of interaction between ferromagnetic electrodes and graphene monolayers is shown to fundamentally control the resulting spin signal. In particular, by switching the graphene/ferromagnet interaction, spin transport reveals magneto-resistance signal MR > 80% in junctions with low resistance × area products. Descriptions based only on a simple K-point filtering picture (i.e. MR increase with the number of layers) are not sufficient to predict the behavior of our devices. We emphasize that hybridization …
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
Random Tensor Theory: Extending Random Matrix Theory to Mixtures of Random Product States
2012
We consider a problem in random matrix theory that is inspired by quantum information theory: determining the largest eigenvalue of a sum of p random product states in $${(\mathbb {C}^d)^{\otimes k}}$$ , where k and p/d k are fixed while d → ∞. When k = 1, the Marcenko-Pastur law determines (up to small corrections) not only the largest eigenvalue ( $${(1+\sqrt{p/d^k})^2}$$ ) but the smallest eigenvalue $${(\min(0,1-\sqrt{p/d^k})^2)}$$ and the spectral density in between. We use the method of moments to show that for k > 1 the largest eigenvalue is still approximately $${(1+\sqrt{p/d^k})^2}$$ and the spectral density approaches that of the Marcenko-Pastur law, generalizing the random matrix…
Structural characterization and electrochemical hydrogen storage properties of Ti2LxZrxNi (x [ 0, 0.1, 0.2) alloys prepared by mechanical alloying
2013
International audience; Nominal Ti2Ni was synthesized under argon atmosphere at room temperature using a planetary high-energy ball mill. The effect of milling time and Zr substitution for Ti on the microstructure was characterized by XRD, SEM and TEM, and the discharge capacities of Ti2xZrxNi (x 1/4 0, 0.1, 0.2) were examined by electrochemical measurements at galvanostatic conditions. XRD analysis shows that amorphous phase of Ti2Ni can be elaborated by 60 h of milling, whereas Zr substitution hinders amorphization process of the system. The products of ball milling nominal Ti2xZrxNi (x 1/4 0.1, 0.2) were austenitic (Ti, Zr)Ni and partly TiO, despite the fact that the operation was carrie…
Elastic properties of the sigma W-Re phase: A first principles investigation
2017
Abstract We perform density functional theory (DFT) calculations to obtain the formation enthalpy and six independent elastic constants for the 32 possible occupations of the five non-equivalent sites of the σ -phase. The obtained results suggest linear correlation between bulk modulus and Re concentration and between shear modulus and formation enthalpy. The results are used to parameterize a sublattice model with ideal mixing on each sublattice for the free energy and elastic constants. The model allows one to predict the equilibrium composition on each sublattice and hence elastic constants as a function of global Re concentration and temperature of the W-Re alloy.
Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations
2016
We have performed density functional theory calculations using the HSE06 hybrid functional to investigate the energetics, atomic, and electronic structure of intrinsic defects as well as Na and K impurities in the kesterite structure of the Cu2ZnSnSe4 (CZTSe) solar cell material. We found that both Na and K atoms prefer to be incorporated into this material as substitutional defects in the Cu sublattice. At this site highly stable (Na–Na), (K–K), and (Na–K) dumbbells can form. While Na interstitial defects are stable in CZTSe, the formation of K interstitial defects is unlikely. In general, the calculated formation energies for Na-related defects are always lower compared to their K-related…
Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb
2013
SUMMARY AND CONCLUDING REMARKS We have performed large-scale first-principles calculations ofthe electronic structure of (5,5) boron nitride nanotubescontaining the following substitutional impurity atoms: Al, P,Ga, As, In, and Sb. Calculations have been performed using thetwo methods: (i) linear combination of atomic orbitals(LCAO) with the atomic-centered Gaussian-type functions asa basis set and (ii) linearized augmented cylindrical wave(LACW) accompanied with the local density functional andmuffin-tin approximations for the electronic potential. In arelatively good qualitative agreement, both methods predict lowformation energies and, thus, relative stability of point defectsthat are assoc…
Simultaneous Synthesis and Consolidation of Nanostructured MoSi2
2002
A new process combining electric field activation and the imposition of pressure from mechanically activated powder mixtures is demonstrated as a means to simultaneously synthesize and densify nano-MoSi2 in one step. Nanophase reactants (Mo + 2Si) produced by mechanical activation are reacted by field activation with the simultaneous application of a uniaxial pressure. Mo + 2Si powders were comilled in a specially designed planetary mill to obtain nanometric reactants but to avoid formation of any product phases. These were then subjected to high alternating currents (1600 A) and pressures of 106 MPa. Under these conditions, a reaction is initiated and completed within a short period of tim…