Design of a low band gap oxide ferroelectric: Bi6_6Ti4_4O17_{17}

A strategy for obtaining low band gap oxide ferroelectrics based on charge imbalance is described and illustrated by first principles studies of the hypothetical compound Bi$_6$Ti$_4$O$_{17}$, which is an alternate stacking of the ferroelectric Bi$_4$Ti$_3$O$_{12}$. We find that this compound is ferroelectric, similar to Bi$_4$Ti$_3$O$_{12}$ although with a reduced polarization. Importantly, calculations of the electronic structure with the recently developed functional of Tran and Blaha yield a much reduced band gap of 1.83 eV for this material compared to Bi$_4$Ti$_3$O$_{12}$. Therefore, Bi$_6$Ti$_4$O$_{17}$ is predicted to be a low band gap ferroelectric material

Theory of coherent transport by an ultra-cold atomic Fermi gas through linear arrays of potential wells

Growing interest is being given to transport of ultra-cold atomic gases through optical lattices generated by the interference of laser beams. In this connection we evaluate the phase-coherent transport of a spin-polarized gas of fermionic atoms along linear structures made from potential wells set in four alternative types of sequence. These are periodic chains of either identical wells or pairs of different wells, and chains of pairs of wells arranged in either a Fibonacci quasi-periodic sequence or a random sequence. The transmission coefficient of fermionic matter is evaluated in a T-matrix scattering approach by describing each array through a tight-binding Hamiltonian and by reducing it to an effective dimer by means of a decimation/renormalization method. The results are discussed in comparison with those pertaining to transport by Fermi-surface electrons coupled to an outgoing lead and by an atomic Bose-Einstein condensate. Main attention is given to (i) Bloch oscillations and their mapping into alternating-current flow through a Josephson junction; (ii) interference patterns that arise on period doubling and their analogy with beam splitting in optical interferometry; (iii) localization by quasi-periodic disorder inside a Fibonacci-ordered structure of double wells; and (iv) Anderson localization in a random structure of double wells.Comment: 14 pages, 4 figure

Ab initio study of intrinsic profiles of liquid metals and their reflectivity

The free surfaces of liquid metals are known to exhibit a stratified profile that, in favourable cases, shows up in experiments as a peak in the ratio between the reflectivity function and that of an ideal step-like profile. This peak is located at a wave-vector related to the distance between the layers of the profile. In fact the surface roughness produced by thermally induced capillary waves causes a depletion of the previous so called intrinsic reflectivity by a damping factor that may hinder the observation of the peak. The behaviour of the intrinsic reflectivity below the layering peak is however far from being universal, with systems as Ga or In where the reflectiviy falls uniformly towards the q → 0 value, others like Sn or Bi where a shoulder appears at intermediate wavevectors, and others like Hg which show a minimum. We have performed extensive ab initio simulations of the free liquid surfaces of Bi, Pb and Hg, that yield direct information on the structure of the profiles and found that the macroscopic capillary wave theory usually employed in order to remove the capillary wave components fails badly in some cases for the typical sample sizes affordable in ab initio simulations. However, a microscopic method for the determination of the intrinsic profile is shown to be succesful in obtaining meaningful intrinsic profiles and corresponding reflectivities which reproduce correctly the qualitative behaviour observed experimentally