Applications of a tight-binding total energy method for transition and noble metals: Elastic Constants, Vacancies, and Surfaces of Monatomic Metals

A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding parameters, on-site terms which change with the local environment, and no pair potential. The free parameters in this method are chosen to simultaneously fit band structures and total energies from a set of first-principles calculations for monatomic fcc and bcc crystals. To check the accuracy of this method we evaluate structural energy differences, elastic constants, vacancy formation energies, and surface energies, comparing to first-principles calculations and experiment. In most cases there is good agreement between this theory and experiment. We present a detailed account of the method, a complete set of tight-binding parameters, and results for twenty-nine of the alkaline earth, transition and noble metals.Comment: 24 pages (REVTEX), 6 figures (epsf.tex required). Several new results have been added. Re-submitted to Physical Review

How have global shocks impacted the real effective exchange rates of individual euro area countries since the euro's creation?

This paper uncovers the response pattern to global shocks of euro area countries' real effective exchange rates before and after the start of Economic and Monetary Union (EMU), a largely open ended question when the euro was created. We apply to that end a newly developed methodology based on high dimensional VAR theory. This approach features a dominant unit to a large set of over 60 countries' real effective exchange rates and is based on the comparison of two estimated systems: one before and one after EMU. We find strong evidence that the pattern of responses depends crucially on the nature of global shocks. In particular, post-EMU responses to global US dollar shocks have become similar to Germany's response before EMU, i.e. to that of the economy that used to issue Europe's most credible legacy currency. By contrast, post-EMU responses of euro area countries to global risk aversion shocks have become similar to those of Italy, Portugal or Spain before EMU, i.e. of economies of the euro area's periphery. Our findings also suggest that the divergence in external competitiveness among euro area countries over the last decade, which is at the core of today's debate on the future of the euro area, is more likely due to country-specific shocks than to global shocks.Euro, Real Effective Exchange Rates, Weak and Strong Cross Sectional Dependence, High-Dimensional VAR, Identification of Shocks.

A Tight-Binding Investigation of the NaxCoO2 Fermi Surface

We perform an orthogonal basis tight binding fit to an LAPW calculation of paramagnetic Na$_x$CoO$_2$ for several dopings. The optimal position of the apical oxygen at each doping is resolved, revealing a non-trivial dependence of the band structure and Fermi surface on oxygen height. We find that the small e$_{g'}$ hole pockets are preserved throughout all investigated dopings and discuss some possible reasons for the lack of experimental evidence for these Fermi sheets

Late Glacial–Holocene climatic transition record at the Argentinian Andean piedmont between 33 and 34° S

The Arroyo La Estacada (~ 33°28' S, 69°02' W), eastern Andean piedmont of Argentina, cuts through an extensive piedmont aggradational unit composed of a dominant Late Pleistocene–early Holocene (LP–EH) alluvial sequence that includes several paleosols. <br><br> One of these paleosols developed affecting the topmost part of likely Late Glacial aeolian deposits aggraded into a floodplain environment by the end of the Late Pleistocene. The paleosol shows variable grade of development along the arroyo outcrops. Organic matter humification, carbonate accumulation and redox processes were the dominant processes associated with paleosol formation. By the early Holocene, when the formation of the paleosol ended, renewed alluvial aggradation and high magnitude flooding events affected the arroyo's floodplain environment. Accordignly, a period of relative landscape stability in the Arroyo La Estacada basin is inferred from the paleosol developed by the LP–EH transition in response to the climatic conditions in the Andes cordillera piedmont after the Late Glacial arid conditions. The analyzed Late Glacial–Holocene alluvial record of the Andean piedmont constitutes a suitable record of the LP–EH climatic transition in the extra-Andean region of Argentina. It is in agreement with regional paleoclimatic evidence along the southern tip of the South American continent, where other pedosedimentary sequences record similar late Quaternary paleoenvironmental changes over both fluvial and interfluvial areas

Tight-binding Hamiltonian for LaOFeAs

First-principles electronic structure calculations have been very useful in understanding some of the properties of the new iron-based superconductors. Further explorations of the role of the individual atomic orbitals in explaining various aspects of research in these materials, including experimental work, would benefit from the availability of a tight-binding(TB) Hamiltonian that reproduces accurately the first-principles band structure results. In this work we have used the NRL-TB method to construct a TB Hamiltonian from Linearized Augmented Plane Wave(LAPW) results. Our TB model includes the Fe d-orbitals, and the p-orbitals from both As and O for the prototype material LaOFeAs. The resulting TB band structure agrees well with that of the LAPW calculations in from 2.7 eV below to 0.8 eV above the Fermi level, epsilon_F, and the Fermi surface matches perfectly to that of the LAPW. The TB densities of states(DOS) are also in very good agreement with those from the LAPW in the above energy range, including the per orbital decomposition. We use our results to provide insights on the existence of a pseudogap in the DOS just above the Fermi level. We have also performed a separate TB fit to a database of LAPW results as a function of volume and with variations of the As positions. This fit although less accurate regarding the band structure near epsilon_F, reproduces the LAPW total energies very well and has transferability to non-fitted energies.Comment: 6 pages, 7 figure

A fibre forming smectic twist-bent liquid crystalline phase

We demonstrate the nanostructure and filament formation of a novel liquid crystal phase of a dimeric mesogen below the twist–bend nematic phase. The new fibre-forming phase is distinguished by a short-correlated smectic order combined with an additional nanoscale periodicity that is not associated with density modulation