Anomalous optical and electronic properties of dense sodium

Based on the density functional theory, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently (Ma et al., 2009). The structure is found optically anisotropic. Through Bader analysis, we conclude that ionicity exists in the structure and becomes stronger with increasing pressure.

Electronic structure and magnetic coupling properties of Gd-doped AlN: first-principles calculations

In this work, the electronic structure and magnetic coupling properties of Gd doped AlN have been investigated using first-principles method. We found that in the AlN:Gd system, due to the s-f coupling allowed by the symmetry, the exchange splitting of the conduction band is much larger than that of the valence band, which makes the electron-mediated ferromagnetism possible in this material. This property is also confirmed by the energy differences between anti-ferromagnetic and ferromagnetic phase for Al14Gd2N16 with different concentrations of electrons (holes), as well as by the calculated exchange constants. The result indicates that Gd-doped AlN is a promising candidate for the applications in future spintronic devices.

Accurate determination of electronic transition energy of carbon nanotubes from the resonant behavior of radial breathing modes and their overtones

The resonant Raman behavior of the radial breathing modes are very useful to analyze the electronic property of carbon nanotubes. We investigated the resonant behaviors of Stokes and anti-Stokes radial breathing mode and its overtone of a metallic nanotube, and show how to accurately determine the electronic transition energy of carbon nanotubes from radial breathing modes and their overtones. Based on the present results, the previously reported resonant Raman behavior of the radial breathing modes of SWINT bundles can be interpreted very well.

Band crossing in isovalent semiconductor alloys with large size mismatch: First-principles calculations of the electronic structure of Bi and N incorporated GaAs

For large size- and chemical-mismatched isovalent semiconductor alloys, such as N and Bi substitution on As sites in GaAs, isovalent defect levels or defect bands are introduced. The evolution of the defect states as a function of the alloy concentration is usually described by the popular phenomenological band anticrossing (BAC) model. Using first-principles band-structure calculations we show that at the impurity limit the N-(Bi)-induced impurity level is above (below) the conduction- (valence-) band edge of GaAs. These trends reverse at high concentration, i.e., the conduction-band edge of GaAs1-xNx becomes an N-derived state and the valence-band edge of GaAs1-xBix becomes a Bi-derived state, as expected from their band characters. We show that this band crossing phenomenon cannot be described by the popular BAC model but can be naturally explained by a simple band broadening picture.

Nanoadhesion of a Power-Law Graded Elastic Material

The Dugdale-Barenblatt model is used to analyze the adhesion of graded elastic materials at the nanoscale with Young's modulus E varying with depth z according to a power law E = E-0(z/c(0))(k) (0 < k < 1) while Poisson's ratio v remains a constant, where E-0 is a referenced Young's modulus, k is the gradient exponent and c(0) is a characteristic length describing the variation rate of Young's modulus. We show that, when the size of a rigid punch becomes smaller than a critical length, the adhesive interface between the punch and the graded material detaches due to rupture with uniform stresses, rather than by crack propagation with stress concentration. The critical length can be reduced to the one for isotropic elastic materials only if the gradient exponent k vanishes.

Non-modal instabilities of two-dimensional disturbances in plane Couette flow of a power-law fluid

Instabilities of fluid flows have traditionally been investigated by normal mode analysis, i.e. by linearizing the equations of flow and testing for unstable eigenvalues of the linearized problem. However, the results of eigenvalue analysis agree poorly in many cases with experiments, especially for shear flows. In this paper we study the instabilities of two-dimensional Couette flow of a polymeric fluid in the framework of non-modal stability theory rather than normal mode analysis. A power-law model is used to describe the polymeric liquid. We focus on the response to external excitations and initial conditions by examining the pseudospectra structures and the transient energy growths. For both Newtonian and non-Newtonian flows, the results show that there can be a rather large transient growth even though the linear operator of Couette flow has no unstable eigenvalue. The effects of non-Newtonian viscosity on the transient behaviors are examined in this study. The results show that the "shear-thinning/shear-thickening" effect increases/decreases the amplitude of responses to external excitations and initial conditions. (C) 2010 Elsevier B.V. All rights reserved.

Indentation of power law creep solids by self-similar indenters

For creep solids obeying the power law under tension proposed by Tabor, namely sigma = b(epsilon) over dot(m), it has been established through dimensional analysis that for self-similar indenters the load F versus indentation depth h can be expressed as F(t) = bh(2)(t)[(h) over dot(t)/h(t)](m)Pi(alpha) where the dimensionless factor Pi(alpha) depends on material parameters such as m and the indenter geometry. In this article, we show that by generalizing the Tabor power law to the general three dimensional case on the basis of isotropy, this factor can be calculated so that indentation test can be used to determine the material parameters b and m appearing in the original power law. Hence indentation test can replace tension test. This could be a distinct advantage for materials that come in the form of thin films, coatings or otherwise available only in small amounts. To facilitate application values of this constant are given in tabulated form for a range of material parameters. (C) 2010 Elsevier B.V. All rights reserved.

Hyperfine quenching of the 3s3p P-3(0) level in Mg-like ions

Hyperfine quenching rates of the 3s3p P-3(0) level in Mg-like ions were calculated using the GRASP2K package based on the multi-configuration Dirac-Hartree-Fock method. Valence and core-valence correlation effects were accounted for in a systematic way. Breit interactions and QED effects were included in the subsequent relativistic CI calculations. Calculated rates were compared with other theoretical values and with experiment, and a good agreement with the latest experimental value for the Al-27(+) ion (Rosenband et al 2007 Phys. Rev. Lett. 98 220801) was found. Furthermore, we showed in detail the contributions from Breit interaction and QED effects to concerned physical properties. Finally, electronic data were presented in terms of a general scaling law in Z that, given isotopic nuclear spin and magnetic moment, allows hyperfine-induced decay rates to be estimated for any isotope along the isoelectronic sequence.