Spin-dependent electronic structure of transition-metal atomic chains adsorbed on single-wall carbon nanotubes

We present a systematic study of the electronic and magnetic properties of transition-metal (TM) atomic chains adsorbed on the zigzag single-wall carbon nanotubes (SWNTs). We considered the adsorption on the external and internal wall of SWNT and examined the effect of the TM coverage and geometry on the binding energy and the spin polarization at the Fermi level. All those adsorbed chains studied have ferromagnetic ground state, but only their specific types and geometries demonstrated high spin polarization near the Fermi level. Their magnetic moment and binding energy in the ground state display interesting variation with the number of $d-$electrons of the TM atom. We also show that specific chains of transition metal atoms adsorbed on a SWNT can lead to semiconducting properties for the minority spin-bands, but semimetallic for the majority spin-bands. Spin-polarization is maintained even when the underlying SWNT is subjected to high radial strain. Spin-dependent electronic structure becomes discretized when TM atoms are adsorbed on finite segments of SWNTs. Once coupled with non-magnetic metal electrodes, these magnetic needles or nanomagnets can perform as spin-dependent resonant tunnelling devices. The electronic and magnetic properties of these nanomagnets can be engineered depending on the type and decoration of adsorbed TM atom as well as the size and symmetry of the tube. Our study is performed by using first-principles pseudopotential plane wave method within spin-polarized Density Functional Method.Comment: 8 pages, 6 figures, without proof readin

Melting properties of a simple tight-binding model of transition metals: I.The region of half-filled d-band

We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle of a d-series, the parameters of the model being designed to mimic molybdenum. The melting properties are calculated for pressures ranging from ambient to several Mbar. The model is intended to be the simplest possible tight-binding representation of the two basic parts of the energy: first, the pairwise repulsion due to Fermi exclusion; and second, the d-band bonding energy described in terms of an electronic density of states that depends on structure. In addition to the number of d-electrons, the model contains four parameters, which are adjusted to fit the pressure dependent d-band width and the zero-temperature pressure-volume relation of Mo. We show that the resulting model reproduces well the phonon dispersion relations of Mo in the body-centred-cubic structure, as well as the radial distribution function of the high-temperature solid and liquid given by earlier first-principles simulations. Our free-energy calculations start from the free energy of the liquid and solid phases of the purely repulsive pair-potential model, without d-band bonding. The free energy of the full tight-binding model is obtained from this by thermodynamic integration. The resulting melting properties of the model are quite close to those given by earlier first-principles work on Mo. An interpretation of these melting properties is provided by showing how they are related to those of the purely repulsive model.Comment: 34 pages, 12 figures. Accepted for publication in Journal of Chemical Physic

Rheumatic fever prophylaxis in South Africa - is bicillin 1,2 million units every 4 weeks appropriate?

Rheumatic fever is a major health problem in South Africa. Although intramuscular benzathine penicillin (bicillin) 1,2 million units (MU) every 4 weeks is widely used for secondary prophylaxis, studies in other countries have shown a recurrence rate of 3 - 8% over 5 - 6 years in patients on this regimen. It has been recommended that serum penicillin concentrations should be maintained above 0,02 mg/ml to prevent such recurrences. The World Health Organisation (WHO) and the American Heart Association have recommended since 1988 that patients in high-risk areas for the development of rheumatic fever should receive benzathine penicillin 1,2 MU every 3 weeks rather than every 4.The aims of this study were, firstly, to determine the prevalence of serum penicillin concentrations below 0,02 μg/ml in rheumatic fever patients on benzathine penicillin 1,2 MU 4-weekly and, secondly, to study the effect of increasing the dose to 1,8 MU 4-weekly in patients with subtherapeutic concentrations.Forty-five of 51 rheumatic fever patients (88%) in this study on benzathine penicillin 1,2 MU 4-weekly had low serum penicillin concentrations (< 0,02 μg/ml) at the end of the 4th week after the injection. Penicillin was detected in the urine of 30 of the 45 patients (67%) with low concentrations, suggesting that such patients have tissue   bound penicillin which might be important in preventing rheumatic fever. The 15 patients (33%) with subtherapeutic serum penicillin concentrations and no detectable penicillin in the urine could be at very high risk for recurrent attacks of rheumatic fever.Fourteen of 29 patients (48%) given the higher dose of benzathine penicillin (1,8 MU 4-weekly) had subtherapeutic serum penicillin concentrations at the end of the 4th week after the injection, but in all 29 penicillin was detected in the urine.Review of our present policy of secondary prophylaxis for rheumatic fever is necessary. Concentrated preparations of benzathine penicillin (600 000 U/ml) are not available in South Africa; administration of a higher dose (1,8 MU) 4-weekly would therefore require a double injection, which could affect compliance adversely. We recommend that rheumatic fever patients in our area should receive benzathine penicillin 1,2 MU 3-weekly as recommended by the WHO until strategies for secondary prophylaxis have been evaluated further

Block bond-order potential as a convergent moments-based method

The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation. The block scheme handles automatically the very different character of sigma and pi bonds by introducing block elements, which produces rapid convergence of the energies and forces within insulators, semiconductors, metals, and molecules. The method gives the first convergent results for vacancies in semiconductors using a moments-based method with a low number of moments. Our use of the Lanczos basis simplifies the calculations of the band energy and forces, which allows the application of the method to the molecular dynamics simulations of large systems. As an illustration of this convergent O(N) method we apply the block bond-order potential to the large scale simulation of the deformation of a carbon nanotube.Comment: revtex, 43 pages, 11 figures, submitted to Phys. Rev.

Zero-temperature generalized phase diagram of the 4d transition metals under pressure

We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4$d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The implementation used is full-potential linearized augmented plane waves (FP-LAPW), and we employ the exchange-correlation functional recently developed by Wu and Cohen. For each element, we obtain the ground-state energy for several crystal structures over a range of volumes, the energy being converged with respect to all technical parameters to within $\sim 1$ meV/atom. The calculated transition pressures for all the elements and all transitions we have found are compared with experiment wherever possible, and we discuss the origin of the significant discrepancies. Agreement with experiment for the zero-temperature equation of state is generally excellent. The generalized phase diagram of the 4$d$ series shows that the major boundaries slope towards lower $Z$ with increasing $P$ for the early elements, as expected from the pressure induced transfer of electrons from $sp$ states to $d$ states, but are almost independent of $P$ for the later elements. Our results for Mo indicate a transition from bcc to fcc, rather than the bcc-hcp transition expected from $sp$-$d$ transfer.Comment: 28 pages and 10 figures. Submitted to Phys. Rev.

Is the sexual behaviour of young people in sub-Saharan Africa influenced by their peers? A systematic review.

Adolescents in sub-Saharan Africa are highly vulnerable to HIV, other sexually transmitted infections (STIs) and unintended pregnancies. Evidence for the effectiveness of individual behaviour change interventions in reducing incidence of HIV and other biological outcomes is limited, and the need to address the social conditions in which young people become sexually active is clear. Adolescents' peers are a key aspect of this social environment and could have important influences on sexual behaviour. There has not yet been a systematic review on the topic in sub-Saharan Africa. We searched 4 databases to find studies set in sub-Saharan Africa that included an adjusted analysis of the association between at least one peer exposure and a sexual behaviour outcome among a sample where at least 50% of the study participants were aged between 13 and 20 years. We classified peer exposures using a framework to distinguish different mechanisms by which influence might occur. We found 30 studies and retained 11 that met quality criteria. There were 3 cohort studies, 1 time to event and 7 cross-sectional. The 11 studies investigated 37 different peer exposure-outcome associations. No studies used a biological outcome and all asked about peers in general rather than about specific relationships. Studies were heterogeneous in their use of theoretical frameworks and means of operationalizing peer influence concepts. All studies found evidence for an association between peers and sexual behaviour for at least one peer exposure/outcome/sub-group association. Of all 37 outcome/exposure/sub-group associations tested, there was evidence for 19 (51%). There were no clear patterns by type of peer exposure, outcome or adolescent sub-group. There is a lack conclusive evidence about the role of peers in adolescent sexual behaviour in Sub-Saharan. We argue that longitudinal designs, use of biological outcomes and approaches from social network analysis are priorities for future studies

Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides

An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent half-metallic ferromagnets with large half-metallic gaps (up to 0.88 eV). They are mechanically stable and approximately 0.31-0.53 eV per formula unit higher in total energy than the corresponding nickel-arsenide ground-state phases, and therefore would be grown epitaxially in the form of films and layers thick enough for spintronic applications.Comment: 4 pages with 4 figures include

Electronic structure and total energy of interstitial hydrogen in iron: Tight binding models

An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band description in comparison to a non orthogonal model including s and d bands. The transferability of our models is tested against known properties including the segregation energies of hydrogen to vacancies and to surfaces of iron. In many cases agreement is remarkably good, opening up the way to quantum mechanical atomistic simulation of the effects of hydrogen on mechanical properties