G. A. Farias

Structural, electronic, and optical properties of ZrO2 from ab initio calculations

Structural, electronic, and optical properties for the cubic, tetragonal, and monoclinic crystalline phases of ZrO2, as derived from ab initio full-relativistic calculations, are presented. The electronic structure calculations were carried out by means of the all-electron full-potential linear augmented plane wave method, within the framework of the density functional theory and the local density approximation. The calculated carrier effective masses are shown to be highly anisotropic. The results obtained for the real and imaginary parts of the dielectric function, the reflectivity, and the refraction index show good agreement with the available experimental results. In order to obtain the static dielectric constant of ZrO2, we added to the electronic part the optical phonon contribution, which leads to values of ϵ1(0)≃29.5,26.2,21.9, respectively, along the xx, yy, and zz directions, for the monoclinic phase, in excellent accordance with experiment. Relativistic effects, including the spin-orbit intera...

Energy levels of triangular and hexagonal graphene quantum dots : a comparative study between the tight-binding and Dirac equation approach

The Dirac equation is solved for triangular and hexagonal graphene quantum dots for different boundary conditions in the presence of a perpendicular magnetic field. We analyze the influence of the dot size and its geometry on their energy spectrum. A comparison between the results obtained for graphene dots with zigzag and armchair edges, as well as for infinite-mass boundary condition, is presented and our results show that the type of graphene dot edge and the choice of the appropriate boundary conditions have a very important influence on the energy spectrum. The single-particle energy levels are calculated as a function of an external perpendicular magnetic field that lifts degeneracies. Comparing the energy spectra obtained from the tight-binding approximation to those obtained from the continuum Dirac equation approach, we verify that the behavior of the energies as a function of the dot size or the applied magnetic field are qualitatively similar, but in some cases quantitative differences can exist.

Klein tunneling in single and multiple barriers in graphene

We review the transmission properties of carriers interacting with potential barriers in graphene. The tunneling of electrons and holes in quantum structures in graphene is found to display features that are in marked contrast with those of other systems. In particular, the interaction between the carriers with electrostatic potential barriers can be related to the propagation of electromagnetic waves in media with negative refraction indices, also known as metamaterials. This behavior becomes evident as one calculates the time evolution of wavepackets propagating across the barrier interface. In addition, we discuss the effect of trigonal warping on the tunneling through potential barriers.

Valley polarization due to trigonal warping on tunneling electrons in graphene

The effect of trigonal warping on the transmission of electrons tunneling through potential barriers in graphene is investigated. We present calculations of the transmission coefficient for single and double barriers as a function of energy, incidence angle and barrier heights. The results show remarkable valley-dependent directional effects for barriers oriented parallel to the armchair or parallel to the zigzag direction. These results indicate that electrostatic gates can be used as valley filters in graphene-based devices.

Wave-packet dynamics and valley filter in strained graphene

The time evolution of a wavepacket in strained graphene is studied within the tight-binding model and continuum model. The effect of an external magnetic field, as well as a strain-induced pseudomagnetic field, on the wave packet trajectories and zitterbewegung are analyzed. Combining the effects of strain with those of an external magnetic field produces an effective magnetic field which is large in one of the Dirac cones, but can be practically zero in the other. We construct an efficient valley filter, where for a propagating incoming wave packet consisting of momenta around the K

Displacement operator for quantum systems with position-dependent mass

A translation operator is introduced to describe the quantum dynamics of a position-dependent mass particle in a null or constant potential. From this operator, we obtain a generalized form of the momentum operator as well as a unique commutation relation for x and p{sub {gamma}}. Such a formalism naturally leads to a Schroedinger-like equation that is reminiscent of wave equations typically used to model electrons with position-dependent (effective) masses propagating through abrupt interfaces in semiconductor heterostructures. The distinctive features of our approach are demonstrated through analytical solutions calculated for particles under null and constant potentials like infinite wells in one and two dimensions and potential barriers.

Full-relativistic calculations of the SrTiO3 carrier effective masses and complex dielectric function

We perform fully relativistic band-structure calculations for cubic SrTiO3, which are used to obtain carrier effective masses and the frequency behavior of its complex dielectric function e(ω). The obtained values and anisotropy of the carrier effective masses are shown to be highly influenced by the relativistic contributions. In order to evaluate the static dielectric constant, the low-frequency behavior of e(ω) is obtained by taking into account also the optical phonon contributions to the imaginary part of e(ω), adopting a simplified classical oscillator dispersion model. It is found that the phonon contribution leads to about 240 times (at T=85 K) the value of the bare electronic contribution to the dielectric constant. The calculated temperature dependence of the dielectric constant is shown to be consistent with that observed in bulk SrTiO3 static permittivity measurements.

Simplified model for the energy levels of quantum rings in single layer and bilayer graphene

Within a minimal model, we present analytical expressions for the eigenstates and eigenvalues of carriers confined in quantum rings in monolayer and bilayer graphene. The calculations were performed in the context of the continuum model, by solving the Dirac equation for a zero width ring geometry, i.e. by freezing out the carrier radial motion. We include the effect of an external magnetic field and show the appearance of Aharonov-Bohm oscillations and of a non-zero gap in the spectrum. Our minimal model gives insight in the energy spectrum of graphene-based quantum rings and models different aspects of finite width rings.

Electrostatically confined quantum rings in bilayer graphene.

We propose a new system where electron and hole states are electrostatically confined into a quantum ring in bilayer graphene. These structures can be created by tuning the gap of the graphene bilayer using nanostructured gates or by position-dependent doping. The energy levels have a magnetic field (B(0)) dependence that is strikingly distinct from that of usual semiconductor quantum rings. In particular, the eigenvalues are not invariant under a B(0) --> -B(0) transformation and, for a fixed total angular momentum index m, their field dependence is not parabolic, but displays two minima separated by a saddle point. The spectra also display several anticrossings, which arise due to the overlap of gate-confined and magnetically confined states.

Transition from single-file to two-dimensional diffusion of interacting particles in a quasi-one-dimensional channel.

Diffusive properties of a monodisperse system of interacting particles confined to a quasi-one-dimensional channel are studied using molecular dynamics simulations. We calculate numerically the mean-squared displacement (MSD) and investigate the influence of the width of the channel (or the strength of the confinement potential) on diffusion in finite-size channels of different shapes (i.e., straight and circular). The transition from single-file diffusion to the two-dimensional diffusion regime is investigated. This transition [regarding the calculation of the scaling exponent (α) of the MSD (Δx(2)(t) ∝ t(α)] as a function of the width of the channel is shown to change depending on the channels confinement profile. In particular, the transition can be either smooth (i.e., for a parabolic confinement potential) or rather sharp (i.e., for a hard-wall potential), as distinct from infinite channels where this transition is abrupt. This result can be explained by qualitatively different distributions of the particle density for the different confinement potentials.