Quantum transport modeling of the symmetric Fe/FeO0.5/MgO magnetic tunnel junction: the effects of correlations in the buffer layer.

We report ab initio simulations of quantum transport properties of Fe/MgO/Fe trilayer structures with FeO0.5 buffer iron oxide layer, where on-site Coulomb interaction is explicitly taken into account by local density approximation + Hubbard U approach. We show that on-site Coulomb repulsion in the iron-oxygen layer can cause a dramatic drop of the tunnel magnetoresistance of the system. We present an understanding of microscopic details of this phenomenon, connecting it to localization of electronic states of particular symmetry, which takes place in the buffer Fe-O layer, when on-site Coulomb repulsion is introduced. We further study the possible influence of the symmetry reduction in the buffer Fe-O layer on the transport properties of the Fe/MgO/Fe interface.

Efficient linear programming algorithm to generate the densest lattice sphere packings.

Finding the densest sphere packing in d-dimensional Euclidean space R(d) is an outstanding fundamental problem with relevance in many fields, including the ground states of molecular systems, colloidal crystal structures, coding theory, discrete geometry, number theory, and biological systems. Numerically generating the densest sphere packings becomes very challenging in high dimensions due to an exponentially increasing number of possible sphere contacts and sphere configurations, even for the restricted problem of finding the densest lattice sphere packings. In this paper we apply the Torquato-Jiao packing algorithm, which is a method based on solving a sequence of linear programs, to robustly reproduce the densest known lattice sphere packings for dimensions 2 through 19. We show that the TJ algorithm is appreciably more efficient at solving these problems than previously published methods. Indeed, in some dimensions, the former procedure can be as much as three orders of magnitude faster at finding the optimal solutions than earlier ones. We also study the suboptimal local density-maxima solutions (inherent structures or "extreme" lattices) to gain insight about the nature of the topography of the "density" landscape.

Nonequilibrium static growing length scales in supercooled liquids on approaching the glass transition.

The small wavenumber k behavior of the structure factor S(k) of overcompressed amorphous hard-sphere configurations was previously studied for a wide range of densities up to the maximally random jammed state, which can be viewed as a prototypical glassy state [A. Hopkins, F. H. Stillinger, and S. Torquato, Phys. Rev. E 86, 021505 (2012)]. It was found that a precursor to the glassy jammed state was evident long before the jamming density was reached as measured by a growing nonequilibrium length scale extracted from the volume integral of the direct correlation function c(r), which becomes long-ranged as the critical jammed state is reached. The present study extends that work by investigating via computer simulations two different atomic models: the single-component Z2 Dzugutov potential in three dimensions and the binary-mixture Kob-Andersen potential in two dimensions. Consistent with the aforementioned hard-sphere study, we demonstrate that for both models a signature of the glass transition is apparent well before the transition temperature is reached as measured by the length scale determined from the volume integral of the direct correlation function in the single-component case and a generalized direct correlation function in the binary-mixture case. The latter quantity is obtained from a generalized Ornstein-Zernike integral equation for a certain decoration of the atomic point configuration. We also show that these growing length scales, which are a consequence of the long-range nature of the direct correlation functions, are intrinsically nonequilibrium in nature as determined by an index X that is a measure of the deviation from thermal equilibrium. It is also demonstrated that this nonequilibrium index, which increases upon supercooling, is correlated with a characteristic relaxation time scale.

Jammed lattice sphere packings.

We generate and study an ensemble of isostatic jammed hard-sphere lattices. These lattices are obtained by compression of a periodic system with an adaptive unit cell containing a single sphere until the point of mechanical stability. We present detailed numerical data about the densities, pair correlations, force distributions, and structure factors of such lattices. We show that this model retains many of the crucial structural features of the classical hard-sphere model and propose it as a model for the jamming and glass transitions that enables exploration of much higher dimensions than are usually accessible.