The Perdew-Burke-Ernzerhof generalized gradient approximation to the density functional theory is tested with respect to sensitivity to the choice of the value of the parameter κ, which is associated to the degree of localization of the exchange-correlation hole. A study of structural and dynamical properties of four selected ferroelectric perovskites is presented. The originally proposed value...

Diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) was used to study illuminated TiO2 surfaces under both vacuum conditions, and in the presence of organic molecules (decane and methanol). In the presence of hole scavengers, electrons are trapped at Ti(III)–OH sites, and free electrons are generated. These free electrons are seen to decay by exposure either to oxygen or to hea...

Electron and hole states are studied in quantum well wires (QWWs) with a rectangular cross section. A theoretical approach is developed, within which the electronic properties of a single QWW as well as of finite and infinite planar lattices of QWWs are analysed. It is demonstrated that the ratio of effective masses in the well and in the barrier influences the dispersion law of the electron mo...

Motivated by the possible charge ordering in the recently discovered superconductor NaxCoO2 yH2O, which at filling x=1/3 would correspond to a half-filled honeycomb lattice, we investigate the single-hole dynamics of the t-J model on this lattice. Using exact diagonalization, series expansion, and the self-consistent Born approximation, we calculate the quasiparticle dispersion, bandwidth, and ...

In this paper, the mechanical behavior of three-phase inhomogeneous materials is modeled using the meso-scale model with lattice beams for static and dynamic analyses. The Timoshenko beam theory is applied instead of the classical Euler-Bernoulli beam theory and the mechanical properties of lattice beam connection are derived based on the continuum medium using the non-local continuum theory. T...

We study the time scales for adiabaticity of trapped cold bosons subject to a time-varying lattice potential using a dynamic Gutzwiller mean-field theory. We explain apparently contradictory experimental observations by demonstrating a clear separation of time scales for local dynamics (~ ms) and global mass redistribution (~1 s). We provide a simple explanation for the short and fast time scal...

We discuss the thermodynamics of a gas of black holes in five-dimensional antide-Sitter (AdS) space, showing that they are described by a van der Waals equation of state. Motivated by the Maldacena conjecture, we relate the energy density and pressure of this non-ideal AdS black-hole gas to those of four-dimensional gauge theory in the unconfined phase. We find that the energy density rises rap...

We report on polarization dependent optical absorption for excitonic and interband transitions in lattice matched (GaAs/AlGaAs) and strained (biaxial tensile strain GaAsP/AlGaAs; biaxial compressive strain InGaAs/AlGaAs) multiquantum well structures in the presence of transverse electric fields. The hole states are solved by using the Kohn-Luttinger Hamiltonian and using an eigenvalue technique...

In the preceding paper, we derived a kind of kinematical holographic relation (KHR) in the Lorentzcovariant Yang’s quantized space-time algebra (YSTA). It essentially reflects the fundamental nature of the noncommutative geometry of YSTA and its representation, that is, a definite kinematical reduction of spatial degrees of freedom in comparison with the ordinary lattice space. On the basis of ...