Ti4+ Substituted Magnesium Hydride as Promising Material for Hydrogen Storage and Photovoltaic Applications

In order to overcome the disadvantages of MgH2 towards its applications in on-board hydrogen storage, first principle calculations have been performed for Ti (2+, 3+, and 4+) substituted MgH2. Our calculated enthalpy of formation and H site energy implies that Ti substitution in Mg site reduces the stability of MgH2 which improve the hydrogen storage properties and Ti prefers to be in +4 oxidation state in MgH2. The bonding analyses through partial density of states, electron localization function and Bader charge of these systems confirm the existence of iono-covalent bonding. Electronic structure obtained from hybrid functional calculations show that intermediate bands (IB) are formed in Ti4+ substituted MgH2 which could improve the solar cell efficiencies due to multiple photon absorption from valence band to conduction band via IBs and converts low energy photons in the solar spectrum also into electricity. Further, our calculated carrier effective masses and optical absorption spectra show that Ti4+ substituted MgH2 is suitable for higher efficiency photovoltaic applications. Our results suggest that Ti4+ substituted MgH2 can be considered as a promising material for hydrogen storage as well as photovoltaic applications

Efficient computation of the Shapley value for game-theoretic network centrality

The Shapley value—probably the most important normative payoff division scheme in coalitional games—has recently been advocated as a useful measure of centrality in networks. However, although this approach has a variety of real-world applications (including social and organisational networks, biological networks and communication networks), its computational properties have not been widely studied. To date, the only practicable approach to compute Shapley value-based centrality has been via Monte Carlo simulations which are computationally expensive and not guaranteed to give an exact answer. Against this background, this paper presents the first study of the computational aspects of the Shapley value for network centralities. Specifically, we develop exact analytical formulae for Shapley value-based centrality in both weighted and unweighted networks and develop efficient (polynomial time) and exact algorithms based on them. We empirically evaluate these algorithms on two real-life examples (an infrastructure network representing the topology of the Western States Power Grid and a collaboration network from the field of astrophysics) and demonstrate that they deliver significant speedups over the Monte Carlo approach. Fo

Drell-Yan, ZZ, W+W- production in SM & ADD model to NLO+PS accuracy at the LHC

In this paper, we present the next-to-leading order QCD corrections for di-lepton, di-electroweak boson (ZZ, W+W-) production in both the SM and the ADD model, matched to the HERWIG parton-shower using the aMC@NLO framework. A selection of results at the 8 TeV LHC, which exhibits deviation from the SM as a result of the large extra-dimension scenario are presented.Comment: 12 pages, 10 figures, search sensitivity for the 14 TeV LHC discussed, version to appear in Eur. Phys. J.