A shell model for ferroelectric perovskites fitted to results of first-principles density functional theory (DFT) calculations is strongly affected by approximations made in the exchange-correlation functional within DFT, and in general not as accurate as a shell model derived from experimental data. We have developed an isotropic shell model for...
Native point defects, defect complexes, and oxygen impurities in BaCuChF were studied using density
functional theory calculations, self-consistent thermodynamic simulations, and various experimental techniques.
Unintentional p-type conductivity in BaCuChF is explained by the presence of copper vacancies with
transition levels in the valence band. These acceptor-like defects are partially compensated...
The p-type semiconductor Cu₃PSe₄ has recently been established to have a direct band gap of 1.4 eV and an optical absorption spectrum similar to GaAs [Foster et al., Appl. Phys. Lett. 99, 181903 (2011)], suggesting a possible application as a solar photovoltaic absorber. Here we calculate the thermodynamic stability, defect...
Double excitonic absorption peaks are observed in textured BaCuSF and BaCuSeF thin films. The excitonic doublet separation increases with increasing fraction of heavy chalcogen in the thin-film solid solutions, in good agreement with the spin-orbit splitting of the valence bands calculated by density-functional theory. In BaCuSF and BaCuSeF, the excitons...
Most climate models predict a weakening of the North Atlantic thermohaline circulation for the 21st century when forced by increasing levels of greenhouse gas concentrations. The model spread, however, is rather large, even when the forcing scenario is identical, indicating a large uncertainty in the response to forcing. In order...
Climate models predict a gradual weakening of the North Atlantic meridional overturning circulation (MOC) during the twenty-first century due to increasing levels of greenhouse gas concentrations in the atmosphere. Using an ensemble of 16 different coupled climate models performed for the Fourth Assessment Report (AR4) of the Intergovernmental Panel on...
A complete solid solution between the anion-deficient pyrochlore Ag₂Sb₂O₆ and the ideal pyrochlore Cd₂Sb₂O₇ has been synthesized through the standard solid state ceramic method. Each composition has been characterized by various different techniques, including powder X-ray diffraction, optical spectroscopy, electron paramagnetic resonance and ¹²¹Sb Mössbauer spectroscopy. Computational methods based on...
The development of pressure inside wood during preservative impregnation was studied using Douglas-fir heartwood and ponderosa pine sapwood. Pressure sensors mounted on sample holders provided the most reliable measurements. As expected, pressure equilibrated most rapidly with air as the treatment medium and ponderosa pine as the test species. Pressure changes...
Wood that is submerged in fresh water for long periods has increased permeability and other changed properties. Wood that is submerged in salt water may absorb considerable quantities of salts, which may render the wood resistant to microbial colonization. In this report, we describe decay tests on Douglas-fir sapwood and...
A major tipping point of Earth's history occurred during the mid-Pliocene: the onset of major Northern-Hemisphere Glaciation (NHG) and of pronounced, Quaternary-style cycles of glacial-to-interglacial climates, that contrast with more uniform climates over most of the preceding Cenozoic and continue until today (Zachos et al., 2001). The severe deterioration of...