Structural, electronic, and optical properties of ZnOl_xSex alloys using first-principles calculations

The structural, electronic, and optical properties of binary ZnO, ZnSe compounds, and their ternary ZnOl_xSex alloys are computed using the accurate full potential linearized augmented plane wave plus local orbital （FP-LAPW ＋ lo） method in the rocksalt （B 1） and zincblende （B3） crystallographic phases. The electronic band structures, fundamental energy band gaps, and densities of states for ZnO1_xSex are evaluated in the range 0 〈 x 〈 1 using Wu-Cohen （WC） generalized gradient approximation （GGA） for the exchange-correlation potential. Our calculated results of lattice parameters and bulk modulus reveal a nonlinear variation for pseudo-binary and their ternary alloys in both phases and show a considerable deviation from Vegard＇s law. It is observed that the predicted lattice parameter and bulk modulus are in good agreement with the available experimental and theoretical data. We establish that the composition dependence of band gap is semi-metallic in B1 phase, while a direct band gap is observed in B3 phase. The calculated density of states is described by taking into account the contribution of Zn 3d, O 2p, and Se 4s, and the optical properties are studied in terms of dielectric functions, refractive index, reflectivity, and energy loss function for the B3 phase and are compared with the available experimental data.     

Cosmological models with constant deceleration parameter in Nordtvedt’s theory

Exact solutions of the field equations of Nordtvedt’s theory for spatially flat FRW models with constant deceleration parameter have been obtained. Singular solutions with (i) power-law (ii) exponential expansion have been studied in Nordtvedt’s theory where the coupling parameterω is a function of the scalar fieldφ.     

Optical modelling of photonic crystals and VCSELs using eigenmode expansion and perfectly matched layers

We present a modelling approach for photonic crystal structures and vertical-cavity surface-emitting lasers (VCSELs). This method is based on vectorial eigenmode expansion combined with perfectly matched layer (PML) boundary conditions. Compared to other methods, a relatively small computational effort is required, while at the same time accurate results are obtained, even in the presence of strong scattering and diffraction losses.     

Effects of water and electric field on atomic oxygen adsorption on Pt–Co alloys

Density functional theory is used to study the effect of atomic oxygen adsorption at various coverages with and without the presence of water on ordered and Pt-segregated PtCo surfaces. The strength of O adsorption, as well as surface reconstruction effects due to the adsorbate are strongly influenced by the presence of the oxygen-philic transition metal on the surface or subsurface. At high O coverage, buckling of the Co atom on PtCo surfaces is much smaller than that of Pt on Pt(1 1 1) surfaces, and buckling of Pt atoms on Pt-skin surfaces is negligible. Also, the effect of an electric field perpendicular to the surface on adsorbed water and atomic oxygen is investigated. Spontaneous water dissociation is not found on the ordered and segregated alloy surfaces within the entire applied electric field range (−0.51 to 0.51 V/Å). Water changes orientation under strong negative fields, switching from a metal–O to a metal–H interaction, and the effect is much more pronounced in the low-coordination sites of cluster models.     

Adjoint-based h–p adaptive discontinuous Galerkin methods for the 2D compressible Euler equations

In this paper, we investigate and present an adaptive Discontinuous Galerkin algorithm driven by an adjoint-based error estimation technique for the inviscid compressible Euler equations. This approach requires the numerical approximations for the flow (i.e. primal) problem and the adjoint (i.e. dual) problem which corresponds to a particular simulation objective output of interest. The convergence of these two problems is accelerated by an hp-multigrid solver which makes use of an element Gauss–Seidel smoother on each level of the multigrid sequence. The error estimation of the output functional results in a spatial error distribution, which is used to drive an adaptive refinement strategy, which may include local mesh subdivision (h-refinement), local modification of discretization orders (p-enrichment) and the combination of both approaches known as hp-refinement. The selection between h- and p-refinement in the hp-adaptation approach is made based on a smoothness indicator applied to the most recently available flow solution values. Numerical results for the inviscid compressible flow over an idealized four-element airfoil geometry demonstrate that both pure h-refinement and pure p-enrichment algorithms achieve equivalent error reductions at each adaptation cycle compared to a uniform refinement approach, but requiring fewer degrees of freedom. The proposed hp-adaptive refinement strategy is capable of obtaining exponential error convergence in terms of degrees of freedom, and results in significant savings in computational cost. A high-speed flow test case is used to demonstrate the ability of the hp-refinement approach for capturing strong shocks or discontinuities while improving functional accuracy.     

Entropy of MgO based on the Stacey equation of state

In the present communication we have modified the earlier calculations for the compression dependence of entropy of MgO using recent experimental data and more accurate equation of state. We have estimated the thermal expansivity with the help of the Anderson–Isaak equation at different compressions and selected temperatures up to the melting temperature of the solid. P–V relationship and compression dependence of isothermal bulk modulus are computed with the help of the Stacey equation of state. The results have been compared with those recommended by Cynn et al. [J. Phys. Chem. 99/19 (1995) 7813]. It is found that the entropy decreases with increasing compression along an isotherm.     

First-principles study on the electronic structures of iron phthalocyanine monolayer

The electronic band structure and magnetic properties of iron phthalocyanine (FePc) monolayer were investigated by using the first-principles all-electron full-potential linearized augmented plane wave energy band method. It is found that the ferromagnetic FePc monolayer is energetically more stable than the paramagnetic one. The exchange interaction, which splits the majority and minority bands, influences strongly on the electronic structure near the Fermi level (E_F). Magnetic moment of the central Fe atom is calculated to 1.95 μ_B. The range of the positive polarization of Fe site is larger in the out-of-plane than in the in-plane direction. The FePc ligand remains paramagnetic. The presence of states at E_F indicates the metallic character of FePc monolayer both for the paramagnetic and ferromagnetic states. However, the large density of states at E_F of the majority spins in the ferromagnetic state is expected to cause a phase transition to insulating antiferromagnetic state from the metallic ferromagnetic one.     

Surface core level shift observed on NiAl(1 1 0)

Using high resolution core level spectroscopy, a surface core level shift towards lower binding energy of −0.13 eV is determined for the 2p level of the outwardly relaxed Al surface atoms on NiAl(1 1 0). Density functional theory based calculations with inclusion of final state effects yield a value of −0.14 eV for this shift in excellent agreement with experiment. We show that the initial state approximation yields a value of +0.09 eV, i.e. the inclusion of final state relaxation effects is vital not only to obtain the correct value but even the correct sign for this shift.