278 research outputs found

    Unscreened Hartree-Fock calculations for metallic Fe, Co, Ni, and Cu from ab-initio Hamiltonians

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    Unscreened Hartree-Fock approximation (HFA) calculations for metallic Fe, Co, Ni, and Cu are presented, by using a quantum-chemical approach. We believe that these are the first HFA results to have been done for crystalline 3d transition metals. Our approach uses a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle Hamiltonian, and from these obtains maximally localized Wannier functions, using a method proposed by Marzari and Vanderbilt. Within this Wannier basis all relevant one-particle and two-particle Coulomb matrix elements are calculated. The resulting second-quantized multi-band Hamiltonian with ab-initio parameters is studied within the simplest many-body approximation, namely the unscreened, self-consistent HFA, which takes into account exact exchange and is free of self-interactions. Although the d-bands sit considerably lower within HFA than within the local (spin) density approximation L(S)DA, the exchange splitting and magnetic moments for ferromagnetic Fe, Co, and Ni are only slightly larger in HFA than what is obtained either experimentally or within LSDA. The HFA total energies are lower than the corresponding LSDA calculations. We believe that this same approach can be easily extended to include more sophisticated ab-initio many-body treatments of the electronic structure of solids.Comment: 11 papes, 7 figures, 5 table

    Sealant Effectiveness for Children Receiving a Combination of Preventive Methods in a Fluoridated Community: Two-Year Results

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    A series of preventive methods in combination have been used to reduce dental caries in children including dental health education, prophylaxes, pit and fissure sealants, topical application of fluoride and restorative care. Prophylaxes, sealant, and fluoride procedures are repeated every six months. Two-year results show reductions of occlusal caries increments of 74.3% for first graders and 77.1% for sixth graders. Sealant loss, as defined in this study, varied from 33% to 90% with the highest loss occurring in the newly erupted permanent molars during the first six months of the project. These high sealant loss rates are thought to be related to the age of the population which was designed to include children at the ages of peak eruption of permanent molar teeth (ages six and twelve). These teeth were often only minimally erupted and maintaining the dry field required for sealant retention was extremely difficult. However, in spite of these high rates of sealant loss, caries reduction on occlusal surfaces was highly significant in comparison to that of children who did not receive sealants.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/68154/2/10.1177_00220345770560121801.pd

    Choice of tracers for the evaluation of spray deposits

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    Tracer substances, used to evaluate spraying effectiveness, ordinarily modify the surface tension of aqueous solutions. This study aimed to establish a method of using tracers to evaluate distribution and amount of spray deposits, adjusted to the surface tension of the spraying solution. The following products were tested: 0.15% Brilliant Blue, 0.15% Saturn Yellow in 0.015% Vixilperse lignosulfonate, and 0.005% sodium fluorescein, and mixtures of Brilliant Blue plus Saturn Yellow and Brilliant Blue plus sodium fluorescein at the same concentrations. Solutions were deposited on citrus leaves and stability was determined by measuring fluorescence and optical density of solutions without drying, dried in the dark and exposed to sunlight for 2, 4 and 8 h. These values were compared to those obtained directly in water. The static surface tension of the tracer solution was determined by weighing droplets formed during a period of 20 to 40 seconds. The Brilliant Blue and Saturn Yellow mixture at 0.15% was stable under all conditions tested. It was not absorbed by the leaves and maintained the same surface tension as that of water, thus permitting concentration adjustment to the same levels used for agrochemical products, and allowing the development of a qualitative method based on visual evaluation of the distribution of the pigment under ultraviolet light and of a quantitative method based on the determination of the amount of the dye deposited in the same solution. Spray deposition could be evaluated at different surface tensions of the spraying solution, simulating the effect of agrochemical formulations

    Changing patterns of eastern Mediterranean shellfish exploitation in the Late Glacial and Early Holocene: Oxygen isotope evidence from gastropod in Epipaleolithic to Neolithic human occupation layers at the Haua Fteah cave, Libya

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    The seasonal pattern of shellfish foraging at the archaeological site of Haua Fteah in the Gebel Akhdar, Libya was investigated from the Epipaleolithic to the Neolithic via oxygen isotope (d18O) analyses of the topshell Phorcus (Osilinus) turbinatus. To validate this species as faithful year-round palaeoenvironmental recorder, the intra-annual variability of d18O in modern shells and sea water was analysed and compared with measured sea surface temperature (SST). The shells were found to be good candidates for seasonal shellfish forging studies as they preserve nearly the complete annual SST cycle in their shell d18O with minimal slowing or stoppage of growth. During the terminal Pleistocene Early Epipaleolithic (locally known as the Oranian, with modeled dates of 17.2-12.5 ka at 2sigma probability, Douka et al., 2014), analysis of archaeological specimens indicates that shellfish were foraged year-round. This complements other evidence from the archaeological record that shows that the cave was more intensively occupied in this period than before or afterwards. This finding is significant as the period of the Oranian was the coldest and driest phase of the last glacial cycle in the Gebel Akhdar, adding weight to the theory that the Gebel Akhdar may have served as a refugium for humans in North Africa during times of global climatic extremes. Mollusc exploitation in the Latest Pleistocene and Early Holocene, during the Late Epipaleolithic (locally known as the Capsian, c. 12.7 to 9 ka) and the Neolithic (c. 8.5 to 5.4 ka), occurred predominantly during winter. Other evidence from these archaeological phases shows that hunting activities occurred during the warmer months. Therefore, the timing of Holocene shellfish exploitation in the Gebel Akhdar may have been influenced by the seasonal availability of other resources at these times and possibly shellfish were used as a dietary supplement when other foods were less abundant
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