Density functional calculations of nanoscale conductance

Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, XC corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schroedinger equation to a Master equation.Comment: topical review, 28 pages, updated version with some revision

Interfacial layering in a three-component polymer system

We study theoretically the temporal evolution and the spatial structure of the interface between two polymer melts involving three different species (A, A* and B). The first melt is composed of two different polymer species A and A* which are fairly indifferent to one another (Flory parameter chi_AA* ~ 0). The second melt is made of a pure polymer B which is strongly attracted to species A (chi_AB 0). We then show that, due to these contradictory tendencies, interesting properties arise during the evolution of the interface after the melts are put into contact: as diffusion proceeds, the interface structures into several adjacent "compartments", or layers, of differing chemical compositions, and in addition, the central mixing layer grows in a very asymmetric fashion. Such unusual behaviour might lead to interesting mechanical properties, and demonstrates on a specific case the potential richness of multi-component polymer interfaces (as compared to conventional two-component interfaces) for various applications.Comment: Revised version, to appear in Macromolecule

Developments in the negative-U modelling of the cuprate HTSC systems

The paper deals with the many stands that go into creating the unique and complex nature of the HTSC cuprates above Tc as below. Like its predecessors it treats charge, not spin or lattice, as prime mover, but thus taken in the context of the chemical bonding relevant to these copper oxides. The crucial shell filling, negative-U, double-loading fluctuations possible there require accessing at high valent local environment as prevails within the mixed valent, inhomogeneous two sub-system circumstance of the HTSC materials. Close attention is paid to the recent results from Corson, Demsar, Li, Johnson, Norman, Varma, Gyorffy and colleagues.Comment: 44 pages:200+ references. Submitted to J.Phys.:Condensed Matter, Sept 7 200

Decreasing trends in cardiovascular mortality in Turkey between 1988 and 2008.

BACKGROUND: Cardiovascular disease (CVD) mortality increased in developed countries until the 1970s then started to decline. Turkey is about to complete its demographic transition, which may also influence mortality trends. This study evaluated trends in coronary heart disease (CHD) and stroke mortality between 1988 and 2008. METHODS: The number of deaths by cause (ICD-8), age and sex were obtained from the Turkish Statistical Institute (TurkStat) annually between 1988 and 2008. Population statistics were based on census data (1990 and 2000) and Turkstat projections. European population standardised mortality rates for CHD and stroke were calculated for men and women over 35 years old. Joinpoint Regression was used to identify the points at which a statistically significant (p < 0.05) change of the trend occurred. RESULTS: The CHD mortality rate increased by 2.9% in men and 2.0% in women annually from 1988 to 1994, then started to decline. The annual rate of decline for men was 1.7% between 1994-2008, whilst in women it was 2.8% between 1994-2000 and 6.7% between 2005-2008 (p < 0.05 for all periods).Stroke mortality declined between 1990-1994 (annual fall of 3.8% in both sexes), followed by a slight increase between 1994-2004 (0.6% in men, 1.1% in women), then a further decline until 2008 (annual reduction of 4.4% in men, 7.9% in women) (p < 0.05 for all periods). CONCLUSIONS: A decrease in CVD mortality was observed from 1995 onwards in Turkey. The causes need to be explored in detail to inform future policy priorities in noncommunicable disease control

Explaining the decline in coronary heart disease mortality in Turkey between 1995 and 2008.

BACKGROUND: Coronary heart disease (CHD) mortality rates have been decreasing in Turkey since the early 1990s. Our study aimed to determine how much of the CHD mortality decrease in Turkey between 1995 and 2008 could be attributed to temporal trends in major risk factors and how much to advances in medical and surgical treatments. METHODS: The validated IMPACT CHD mortality model was used to combine and analyse data on uptake and effectiveness of CHD treatments and risk factor trends in Turkey in adults aged 35-84 years between 1995 and 2008.Data sources were identified, searched and appraised on population, mortality and major CHD risk factors for adults those aged 35-84 years. Official statistics, electronic databases, national registers, surveys and published trials were screened from 1995 onwards. RESULTS: Between 1995 and 2008, coronary heart disease mortality rates in Turkey decreased by 34% in men and 28% in women 35 years and over. This resulted in 35,720 fewer deaths in 2008.Approximately 47% of this mortality decrease was attributed to treatments in individuals (including approximately 16% to secondary prevention, 3% angina treatments, 9% to heart failure treatments, 5% to initial treatments of acute myocardial infarction, and 5% to hypertension treatments) and approximately 42% was attributable to population risk factor reductions (notably blood pressure 29%; smoking 27%; and cholesterol 1%). Adverse trends were seen for obesity and diabetes (potentially increasing mortality by approximately 11% and 14% respectively). The model explained almost 90% of the mortality fall. CONCLUSION: Reduction in major cardiovascular risk factors explained approximately 42% and improvements in medical and surgical treatments explained some 47% of the CHD mortality fall. These findings emphasize the complimentary value of primary prevention and evidence-based medical treatments in controlling coronary heart disease

First order metamagnetic transition in CeFe2_2 based pseudobinary alloys

We present results of dc magnetisation study showing that the low temperature antiferromagnetic state in various CeFe$_2$-based pseudobinary alloys can be transformed into ferromagnetic state through a magnetic field induced phase transition. We highlight the presence of hysteresis and phase coexistence across this metamagnetic transition and argue that the observed phase transition is of first order in nature.Comment: 11 pages of text and 9 figures ; to appear in Journal of Physics: Condens. Matte