First-principles study of the electronic structures and absorption spectra for the PbMoO4 crystal with lead vacancy

The electronic structures and absorption spectra for the perfect PbMoO4 crystal and the crystal containing lead vacancy V-Pb(2-) with lattice structure optimized are calculated using density functional theory code CASTEP. The calculated absorption spectra of the PbMoO4 crystal containing V-Pb(2-) exhibit three absorption bands peaking at 2.0 eV (620 nm), 3.0 eV (413 run) and 3.3 eV (375 nm), which are in good agreement with experimental values. The theory predicts that the 390 nm, 430 nm and 580 run absorption bands are related to the existence of V-Pb(2-) in the PbMoO4 crystal.

First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center

National Nature Science Foundation of China (Grant No. 60607015)

First-principles prediction of doped graphane as a high-temperature electron-phonon superconductor.

We predict by first-principles calculations that p-doped graphane is an electron-phonon superconductor with a critical temperature above the boiling point of liquid nitrogen. The unique strength of the chemical bonds between carbon atoms and the large density of electronic states at the Fermi energy arising from the reduced dimensionality give rise to a giant Kohn anomaly in the optical phonon dispersions and push the superconducting critical temperature above 90 K. As evidence of graphane was recently reported, and doping of related materials such as graphene, diamond, and carbon nanostructures is well established, superconducting graphane may be feasible.

First recorded bloom of Navicula Bory in a mangrove habitat of Karachi

Discolouration of sands and other marine substrata caused by benthic diatoms have been reported by Aleem (1950) Eaton and Moss (1975), Sullivan (1980), Maple (1983), Navarro (1983) and Wah and Wee (1988). However, this is for the first time such a phenomenon is being reported from a mangrove habitat of Karachi. It was caused by a pennate diatom Navicula cancellata Donkin.

First experimental demonstration of low-cost VCSEL-intensity modulated end-to-end real-time optical OFDM signal transmission at 11.25Gb/s over 25km SSMFs

Low-cost, narrow modulation bandwidth, un-cooled VCSELs can be utilized to directly modulate 64-QAM-encoded 11.25Gb/s signals for end-to-end real-time optical OFDM transmission over 25km SSMF IMDD systems with excellent performance robustness. © 2011 Optical Society of America.

The first quarter survey of the aquatic system and fisheries of the upper Victoria Nile, 6th -13th April 2006

The purpose of this present study therefore is to provide and update the AES Nile Power EIA baseline information on the ecology of the river ecosystem prior to the construction of the dam. The study is intended to provide a basis for evaluating the impact of the project on the river environment, the biological resources associated with it and fisheries socia-economics and the vector/sanitation status. This report presents the findings of the first sampling regime which was conducted between the dates of 6th-13th April 2006 and compared with the AESNP Environmental Impact Assessment findings of the second quarter carried out during 5th-14th April 2000.

First direct evidence of infanticide and cannibalism in wild snub-nosed monkeys (Rhinopithecus bieti)

Although infanticide has been witnessed in many species of Colobinae, and a case was observed in a captive group of golden snub-nosed monkeys (Rhinopithecus roxellana), observed cases of infanticide in wild snubnosed monkeys (Rhinopithecus spp.) have not

First-principles energetics of water: a many-body analysis

Standard forms of density-functional theory (DFT) have good predictive power for many materials, but are not yet fully satisfactory for solid, liquid and cluster forms of water. We use a many-body separation of the total energy into its 1-body, 2-body (2B) and beyond-2-body (B2B) components to analyze the deficiencies of two popular DFT approximations. We show how machine-learning methods make this analysis possible for ice structures as well as for water clusters. We find that the crucial energy balance between compact and extended geometries can be distorted by 2B and B2B errors, and that both types of first-principles error are important.