Electronic Structure and Bulk Spin Valve Behavior in Ca3_3Ru2_2O7_7

We report density functional calculations of the magnetic properties and Fermiology of Ca$_3$Ru$_2$O$_7$. The ground state consists of ferromagnetic bilayers, stacked antiferromagnetically. The bilayers are almost but not exactly half-metallic. In the ferromagnetic state opposite spin polarizations are found for in-plane and out-of-plane transport. Relatively high out of plane conductivity is found for the majority spin, which is relatively weakly conductive in-plane. In the ground state in-plane quantities are essentially the same, but the out of plane transport is strongly reduced.Comment: 5 page

First-Principles Calculation of Born Effective Charges and Spontaneous Polarization of Ferroelectric Bismuth Titanate

In this study, we present the results of our first-principles calculations of the band structure, density of states and the Born effective charge tensors for the ferroelectric (ground state B1a1) and paraelectric (I4/mmm) phases of bismuth titanate. The calculations are done using the generalized gradient approximation (GGA) as well as the local density approximation (LDA) of the density functional theory. In contrast to the literature, our calculations on B1a1 structure using GGA and LDA yield smaller indirect band gaps as compared to the direct band gaps, in agreement with the experimental data. The density of states shows considerable hybridization among Ti 3d, Bi 6p and O 2p states indicating covalent nature of the bonds leading to the ferroelectric instability. The Born effective charge tensors of the constituent ions for the ground state (B1a1) and paraelectric (I4/mmm) structures were calculated using the Berry phase method. This is followed by the calculation of the spontaneous polarization for the ferroelectric B1a1 phase using the Born effective charge tensors of the individual ions. The calculated value for the spontaneous polarization of ferroelectric bismuth titanate using different Born effective charges was found to be in the range of 55+/-13 $\mu$C/cm2 in comparison to the reported experimental value of (50+/-10 $\mu$C/cm2) for single crystals. The origin of ferroelectricity is attributed to the relatively large displacements of those oxygen ions in the TiO6 octahedra that lie along the a-axis of the bismuth titanate crystal.Comment: 36 pages, 5 figure

Suburbanisation of Oral Cavity Cancers: Evidence From a Geographically-Explicit Observational Study of Incidence Trends in British Columbia, Canada, 1981–2010

Background Recent studies have demonstrated an elevated risk of oral cavity cancers (OCC) among socioeconomically deprived populations, whose increasing presence in suburban neighbourhoods poses unique challenges for equitable health service delivery. The majority of studies to date have utilised aspatial methods to identify OCC. In this study, we use high-resolution geographical analyses to identify spatio-temporal trends in OCC incidence, emphasising the value of geospatial methods for public health research. Methods Using province-wide population incidence data from the British Columbia Cancer Registry (1981–2009, N  = 5473), we classify OCC cases by census-derived neighbourhood types to differentiate between urban, suburban, and rural residents at the time of diagnosis. We map geographical concentrations by decade and contrast trends in age-adjusted incidence rates, comparing the results to an index of socioeconomic deprivation. Results Suburban cases were found to comprise a growing proportion of OCC incidence. In effect, OCC concentrations have dispersed from dense urban cores to suburban neighbourhoods in recent decades. Significantly higher age-adjusted oral cancer incidence rates are observed in suburban neighbourhoods from 2006 to 2009, accompanied by rising socioeconomic deprivation in those areas. New suburban concentrations of incidence were found in neighbourhoods with a high proportion of persons aged 65+ and/or born in India, China, or Taiwan. Conclusions While the aging of suburban populations provides some explanation of these trends, we highlight the role of the suburbanisation of socioeconomically deprived and Asia-born populations, known to have higher rates of risk behaviours such as tobacco, alcohol, and betel/areca consumption. Specifically, betel/areca consumption among Asia-born populations is suspected to be a primary driver of the observed geographical shift in incidence from urban cores to suburban neighbourhoods. We suggest that such geographically-informed findings are complementary to potential and existing place-specific cancer control policy and targeting prevention efforts for high-risk sub-populations, and call for the supplementation of epidemiological studies with high-resolution mapping and geospatial analysis

The influence of oxygen vacancies on the linear and nonlinear optical properties of Pb7O(OH)(3)(CO3)(3)(BO3)

We have investigated the influence of the oxygen vacancy on the linear and nonlinear optical properties and the microscopic first hyperpol of asymmetric Pb7O(OH)(3)(CO3)(3)(BO3). The O-vacancy reduces the energy gap and changes the energy band gap from indirect to direct. The calculated indirect energy band gap of Pb7O(OH)(3)(CO3)(3)(BO3) (I) of 3.56 eV is in good agreement with the experimental gap of 3.65 eV. The direct gap in O-deficient Pb7O(OH)(3)(CO3)(3)(BO3)) (II) is 1.61 eV. The oxygen vacancy results in a red-shifted energy band gap, making the material useful in the visible region. Calculations show that I exhibits a negative uniaxial anisotropy and birefringence, whereas II exhibits positive uniaxial anisotropy and birefringence. This shows that the O-vacancy has a significant influence on the uniaxial anisotropy and birefringence. We have calculated the second harmonic generation (SHG) for I and II at zero energy limit and at wavelength lambda = 1064 nm. The calculated SHG for I at lambda = 1064 nm is close to the experimental value of the well known compound KTiOPO4 (KTP), whereas for II it is about a quarter of the experimental value of the KTP. In addition, the microscopic first hyperpolarizability for I and II is calculated at the static limit and at wavelength 1064 nm

Unexplored photoluminescence from bulk and mechanically exfoliated few layers of Bi2Te3

We report the exotic photoluminescence (PL) behaviour of 3D topological insulator Bi2Te3 single crystals grown by customized self-flux method and mechanically exfoliated few layers (18 plus minus 2 nm)/thin flakes obtained by standard scotch tape method from as grown Bi2Te3 crystals.The experimental PL studies on bulk single crystal and mechanically exfoliated few layers of Bi2Te3 evidenced a broad red emission in the visible region. These findings are in good agreement with our theoretical results obtained using the ab initio density functional theory framework.Comment: Main MS (17 Pages text including 4 Figs): Suppl. info. (4 pages); Accepted Scientific Report

Level Density of a Bose Gas and Extreme Value Statistics

We establish a connection between the level density of a gas of non-interacting bosons and the theory of extreme value statistics. Depending on the exponent that characterizes the growth of the underlying single-particle spectrum, we show that at a given excitation energy the limiting distribution function for the number of excited particles follows the three universal distribution laws of extreme value statistics, namely Gumbel, Weibull and Fr\'echet. Implications of this result, as well as general properties of the level density at different energies, are discussed.Comment: 4 pages, no figure

Electronic Structures, Born Effective Charges and Spontaneous Polarization in Magnetoelectric Gallium Ferrite

We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the density functional theory has been used to calculate the ground state structure, electronic band structure, density of states and Born effective charges. Calculations reveal that the ground state structure is orthorhombic Pc21n having A-type antiferromagnetic spin configuration, with lattice parameters matching well with those obtained experimentally. Plots of partial density of states of constituent ions exhibit noticeable hybridization of Fe 3d, Ga 4s, Ga 4p and O 2p states. However, the calculated charge density and electron localization function show largely ionic character of the Ga/Fe-O bonds which is also supported by lack of any significant anomaly in the calculated Born effective charges with respect to the corresponding nominal ionic charges. The calculations show a spontaneous polarization of ~ 59 microC/cm^2 along b-axis which is largely due to asymmetrically placed Ga1, Fe1, O1, O2 and O6 ions.Comment: Total 21 pages including 3 tables and 6 figure