Electronic Structure and Thermoelectric Prospects of Phosphide Skutterudites

The prospects for high thermoelectric performance in phosphide skutterudites are investigated based on first principles calculations. We find that stoichiometric CoP_3 differs from the corresponding arsenide and antimonide in that it is metallic. As such the band structure must be modified if high thermopowers are to be achieved. In analogy to the antimonides it is expected that this may be done by filling with La. Calculations for LaFe_4P_12 show that a gap can in fact be opened by La filling, but that the valence band is too light to yield reasonable p-type thermopowers at appropriate carrier densities; n-type La filled material may be more favorable.Comment: 3 pages, 3 figures, 1 tabl

Pair Correlation Functions and a Free-Energy Functional for the Nematic Phase

In this paper we have presented the calculation of pair correlation functions in a nematic phase for a model of spherical particles with the long-range anisotropic interaction from the mean spherical approximation(MSA) and the Percus-Yevick (PY) integral equation theories. The results found from the MSA theory have been compared with those found analytically by Holovko and Sokolovska (J. Mol. Liq. $\bf 82$, 161(1999)). A free energy functional which involves both the symmetry conserving and symmetry broken parts of the direct pair correlation function has been used to study the properties of the nematic phase. We have also examined the possibility of constructing a free energy functional with the direct pair correlation function which includes only the principal order parameter of the ordered phase and found that the resulting functional gives results that are in good agreement with the original functional. The isotropic-nematic transition has been located using the grand thermodynamic potential. The PY theory has been found to give nematic phase with pair correlation function harmonic coefficients having all the desired features. In a nematic phase the harmonic coefficient of the total pair correlation function $h({\bf x_1},{\bf x_2})$ connected with the correlations of the director transverse fluctuations should develop a long-range tail. This feature has been found in both the MSA and PY theories.Comment: 27 pages, 11 figures, Accepted in J. Chem. Phy

Electronic structure and bond competition in the polar magnet PbVO3_3

Density functional electronic structure studies of tetragonal PbVO$_3$ are reported. The results show a an important role for both Pb 6$p$ - O 2$p$ and V $d$ - O $p$ bonding, with an interplay between these. This is discussed in relation to the possibility of obtaining magnetoelectric behavior.Comment: 5 page

LRS Bianchi type-I cosmological model with constant deceleration parameter in f(R,T)f(R,T) gravity

A spatially homogeneous anisotropic LRS Bianchi type-I cosmological model is studied in $f(R,T)$ gravity with a special form of Hubble's parameter, which leads to constant deceleration parameter. The parameters involved in the considered form of Hubble parameter can be tuned to match, our models with the $\Lambda$CDM model. With the present observed value of the deceleration parameter, we have discussed physical and kinematical properties of a specific model. Moreover, we have discussed the cosmological distances for our model.Comment: Published versio

Acoustical-Mode-Driven Electron-Phonon Coupling in Transition-Metal Diborides

We show that the electron-phonon coupling in the transition-metal diborides NbB2 and TaB2 is dominated by the longitudinal acoustical (LA) mode, in contrast to the optical E_{2g} mode dominated coupling in MgB2. Our ab initio results, described in terms of phonon dispersion, linewidth, and partial electron-phonon coupling along Gamma to A, also show that (i) NbB2 and TaB2 have a relatively weak electron-phonon coupling, (ii) the E_{2g} linewidth is an order of magnitude larger in MgB2 than in NbB2 or TaB2, (iii) the E_{2g} frequency in NbB2 and TaB2 is considerably higher than in MgB2, and (iv) the LA frequency at A for TaB2 is almost half of that of MgB2 or NbB2.Comment: 4 pages, 4 figures, and 1 tabl

Look before you Hop: Conversational Question Answering over Knowledge Graphs Using Judicious Context Expansion

Fact-centric information needs are rarely one-shot; users typically ask follow-up questions to explore a topic. In such a conversational setting, the user's inputs are often incomplete, with entities or predicates left out, and ungrammatical phrases. This poses a huge challenge to question answering (QA) systems that typically rely on cues in full-fledged interrogative sentences. As a solution, we develop CONVEX: an unsupervised method that can answer incomplete questions over a knowledge graph (KG) by maintaining conversation context using entities and predicates seen so far and automatically inferring missing or ambiguous pieces for follow-up questions. The core of our method is a graph exploration algorithm that judiciously expands a frontier to find candidate answers for the current question. To evaluate CONVEX, we release ConvQuestions, a crowdsourced benchmark with 11,200 distinct conversations from five different domains. We show that CONVEX: (i) adds conversational support to any stand-alone QA system, and (ii) outperforms state-of-the-art baselines and question completion strategies

Spectral weight contributions of many-particle bound states and continuum

Cluster expansion methods are developed for calculating the spectral weight contributions of multiparticle excitations - continuum and bound states - to high orders. A complete 11th order calculation is carried out for the alternating Heisenberg chain. For $\lambda=0.27$, relevant to the material $Cu(NO_3)_2.2.5D_2O$, we present detailed spectral weights for the two-triplet continuum and all bound states. We also examine variation of the relative weights of one and two-particle states with bond alternation from the dimerized to the uniform chain limit.Comment: 4 pages, 5 figures, revte

Quantum state transfer between a Bose-Einstein condensate and an optomechanical mirror

In this paper we describe a scheme for state transfer between a trapped atomic Bose condensate and an optomechanical end-mirror mediated by a cavity field. Coupling between the mirror and the cold gas arises from the fact that the cavity field can produce density oscillations in the gas which in turn acts as an internal Bragg mirror for the field. After adiabatic elimination of the cavity field we find that the hybrid system of the gas and mirror is described by a beam splitter Hamiltonian that allows for state transfer, but only if the quantum nature of the cavity field is retained