Jahn-Teller Solitons, Structural Phase Transitions and Phase Separation

It is demonstrated that under common conditions a molecular solid subject to Jahn-Teller interactions supports stable Q-ball-like non-topological solitons. Such solitons represent a localized lump of excess electric charge in periodic motion accompanied by a time-dependent shape distortion of a set of adjacent molecules. The motion of the distortion can correspond to a true rotation or to a pseudo-rotation about the symmetric shape configuration. These solitons are stable for Jahn-Teller coupling strengths below a critical value; however, as the Jahn-Teller coupling approaches this critical value, the size of the soliton diverges signaling an incipient structural phase transition. The soliton phase mimics features commonly attributed to phase separation in complex solids.Comment: 8 pages, 3 figure

Dissipative Effects on Quantum Sticking

Using variational mean-field theory, many-body dissipative effects on the threshold law for quantum sticking and reflection of neutral and charged particles are examined. For the case of an ohmic bosonic bath, we study the effects of the infrared divergence on the probability of sticking and obtain a non-perturbative expression for the sticking rate. We find that for weak dissipative coupling $\alpha$, the low energy threshold laws for quantum sticking are modified by an infrared singularity in the bath. The sticking probability for a neutral particle with incident energy $E\to 0$ behaves asymptotically as ${\it s}\sim E^{(1+\alpha)/2(1-\alpha)}$; for a charged particle, we obtain ${\it s}\sim E^{\alpha/2(1-\alpha)}$. Thus, "quantum mirrors" --surfaces that become perfectly reflective to particles with incident energies asymptotically approaching zero-- can also exist for charged particles.Comment: 10 pages, 0 fig

Theory of Spontaneous Polarization of Endohedral Fullerenes

A pseudo-Jahn-Teller model describing central atom distortions is proposed for endohedral fullerenes of the form A@C$_{60}$ where A is either a rare gas or a metal atom. A critical (dimensionless) coupling $g_c$ is found, below which the symmetric configuration is stable and above which inversion symmetry is broken. Vibronic parameters are given for selected endohedral fullerenes.Comment: 4 pages, REVTEX, 1 Postscript figure. [Phys. Rev. Lett. (in press)

Looking for Design in Materials Design

Despite great advances in computation, materials design is still science fiction. The construction of structure-property relations on the quantum scale will turn computational empiricism into true design.Comment: 3 pages, 1 figur

Symmetry protected Z2-quantization and quaternionic Berry connection with Kramers degeneracy

As for a generic parameter dependent hamiltonian with the time reversal (TR) invariance, a non Abelian Berry connection with the Kramers (KR) degeneracy are introduced by using a quaternionic Berry connection. This quaternionic structure naturally extends to the many body system with the KR degeneracy. Its topological structure is explicitly discussed in comparison with the one without the KR degeneracy. Natural dimensions to have non trivial topological structures are discussed by presenting explicit gauge fixing. Minimum models to have accidental degeneracies are given with/without the KR degeneracy, which describe the monopoles of Dirac and Yang. We have shown that the Yang monopole is literally a quaternionic Dirac monopole. The generic Berry phases with/without the KR degeneracy are introduced by the complex/quaternionic Berry connections. As for the symmetry protected $\mathbb{Z}_2$ quantization of these general Berry phases, a sufficient condition of the $\mathbb{Z}_2$-quantization is given as the inversion/reflection equivalence. Topological charges of the SO(3) and SO(5) nonlinear $\sigma$-models are discussed in their relation to the Chern numbers of the $CP^1$ and $HP^1$ models as well.Comment: Submitted for New J. Physics, Special issue on Topological Insulators. 18 pages, 2 figure

Orthogonality Catastrophe in Quantum Sticking

The probability that a particle will stick to a surface is fundamental to a variety of processes in surface science, including catalysis, epitaxial growth, and corrosion. At ultralow energies, how particles scatter or stick to a surface affects the performance of atomic clocks, matter-wave interferometers, atom chips and other quantum information processing devices. In this energy regime, the sticking probability is influenced by a distinctly quantum mechanical effect: quantum reflection, a result of matter wave coherence, suppresses the probability of finding the particle near the surface and reduces the sticking probability. We find that another quantum effect can occur, further shaping the sticking probability: the orthogonality catastrophe, a result of the change in the quantum ground state of the surface in the presence of a particle, can dramatically alter the probability for quantum sticking and create a superreflective surface at low energies.Comment: 10 pages, 2 figure

Theory and Application of Dissociative Electron Capture in Molecular Identification

The coupling of an electron monochromator (EM) to a mass spectrometer (MS) has created a new analytical technique, EM-MS, for the investigation of electrophilic compounds. This method provides a powerful tool for molecular identification of compounds contained in complex matrices, such as environmental samples. EM-MS expands the application and selectivity of traditional MS through the inclusion of a new dimension in the space of molecular characteristics--the electron resonance energy spectrum. However, before this tool can realize its full potential, it will be necessary to create a library of resonance energy scans from standards of the molecules for which EM-MS offers a practical means of detection. Here, an approach supplementing direct measurement with chemical inference and quantum scattering theory is presented to demonstrate the feasibility of directly calculating resonance energy spectra. This approach makes use of the symmetry of the transition-matrix element of the captured electron to discriminate between the spectra of isomers. As a way of validating this approach, the resonance values for twenty-five nitrated aromatic compounds were measured along with their relative abundance. Subsequently, the spectra for the isomers of nitrotoluene were shown to be consistent with the symmetry-based model. The initial success of this treatment suggests that it might be possible to predict negative ion resonances and thus create a library of EM-MS standards.Comment: 18 pages, 7 figure

Synergistic Effects of Traffic-Related Air Pollution and Exposure to Violence on Urban Asthma Etiology

Background: Disproportionate life stress and consequent physiologic alteration (i.e., immune dysregulation) has been proposed as a major pathway linking socioeconomic position, environmental exposures, and health disparities. Asthma, for example, disproportionately affects lower-income urban communities, where air pollution and social stressors may be elevated. Objectives: We aimed to examine the role of exposure to violence (ETV), as a chronic stressor, in altering susceptibility to traffic-related air pollution in asthma etiology. Methods: We developed geographic information systems (GIS)–based models to retrospectively estimate residential exposures to traffic-related pollution for 413 children in a community-based pregnancy cohort, recruited in East Boston, Massachusetts, between 1987 and 1993, using monthly nitrogen dioxide measurements for 13 sites over 18 years. We merged pollution estimates with questionnaire data on lifetime ETV and examined the effects of both on childhood asthma etiology. Results: Correcting for potential confounders, we found an elevated risk of asthma with a 1-SD (4.3 ppb) increase in NO2 exposure solely among children with above-median ETV [odds ratio (OR) = 1.63; 95% confidence interval (CI), 1.14–2.33)]. Among children always living in the same community, with lesser exposure measurement error, this association was magnified (OR = 2.40; 95% CI, 1.48–3.88). Of multiple exposure periods, year-of-diagnosis NO$_2$ was most predictive of asthma outcomes. Conclusions: We found an association between traffic-related air pollution and asthma solely among urban children exposed to violence. Future studies should consider socially patterned susceptibility, common spatial distributions of social and physical environmental factors, and potential synergies among these. Prospective assessment of physical and social exposures may help determine causal pathways and critical exposure periods

International trade and domestic competition: Evidence from Belgium

We investigate the effect of domestic market competition on firm-level export intensity. We employ a comprehensive dataset of Belgian firms from 2005–2008, when the fall in the number of firms engaged in trade was accompanied by a growing amount of transactions. The resulting increase in the domestic concentration of Belgian firms has sparked numerous debates, since the direction of causality between domestic market structure and export performance is unclear. We apply the fractional logit estimator and control for both self-selection and simultaneity bias. We find that a positive linkage exists between the level of competition and export intensity