Managing the supercell approximation for charged defects in semiconductors: finite size scaling, charge correction factors, the bandgap problem and the ab initio dielectric constant

The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that a) the leading finite size errors are inverse linear and inverse cubic in the supercell size, and b) finite size scaling over a series of supercells gives reliable isolated charged defect formation energies to around +-0.05 eV. The scaled results are used to test three correction methods. The Makov-Payne method is insufficient, but combined with the scaling parameters yields an ab initio dielectric constant of 11.6+-4.1 for InP. Gamma point corrections for defect level dispersion are completely incorrect, even for shallow levels, but re-aligning the total potential in real-space between defect and bulk cells actually corrects the electrostatic defect-defect interaction errors as well. Isolated defect energies to +-0.1 eV are then obtained using a 64 atom supercell, though this does not improve for larger cells. Finally, finite size scaling of known dopant levels shows how to treat the band gap problem: in less than about 200 atom supercells with no corrections, continuing to consider levels into the theoretical conduction band (extended gap) comes closest to experiment. However, for larger cells or when supercell approximation errors are removed, a scissors scheme stretching the theoretical band gap onto the experimental one is in fact correct.Comment: 11 pages, 3 figures (6 figure files). Accepted for Phys Rev

Gastrointestinal helminths in calves and cows in an organic milk production system

The main aim of this study was to determine the distribution of populations of gastrointestinal helminths in lactating crossbred cows and calves during the grazing season in an organic milk production system. In addition, the potential importance of the peripartum in relation to the parasite load was examined. Between January 2007 and December 2008, parasitological fecal examinations were performed on cattle belonging to the Integrated Animal Production Program of Embrapa Agrobiology. The cows' parasite load remained low during the study period, and there were no statistical differences (p > 0.05) in comparisons between the seasons. The average egg count showed a positive correlation (0.80) with the peripartum, such that egg elimination per gram (p < 0.05) was higher during the week of labor than during the pre and postpartum periods. Calves showed low parasite loads, with significantly higher egg elimination (p < 0.05) during the winter. The study indicated that infection with gastrointestinal helminths was not a limiting factor for milk production in the organic system. Specifically, it was concluded that the nematode load can be maintained at moderate levels throughout the production system, even in the absence of anthelmintic treatment

Renal denervation in patients who do not respond to cardiac resynchronization therapy

Cardiac resynchronization therapy (CRT) reduces the morbidity and mortality in advanced heart failure (HF) in about two-thirds of the patients. Approximately one-third of the patients do not respond to CRT. The overactivity of sympathetic nervous system is associated with advanced HF and deteriorates the hemodynamic state. We tested the hypothesis that controlling sympathetic overactivity by renal denervation (RDN) could be beneficial in nonresponders for CRT. In our HeartF-RDN study (ClinalTrials.gov. NCT02638324), RDN could not reverse the progression of HF in subjects with New York Heart Association Classification (NYHA) III-IV stage symptoms.Peer reviewe

Susceptibility of the 2D S=1/2 Heisenberg antiferromagnet with an impurity

We use a quantum Monte Carlo method (stochastic series expansion) to study the effects of a magnetic or nonmagnetic impurity on the magnetic susceptibility of the two-dimensional Heisenberg antiferromagnet. At low temperatures, we find a log-divergent contribution to the transverse susceptibility. We also introduce an effective few-spin model that can quantitatively capture the differences between magnetic and nonmagnetic impurities at high and intermediate temperatures.Comment: 5 pages, 4 figures, v2: Updated data in figures, minor changes in text, v3: Final version, cosmetic change

Breakdown of cation vacancies into anion vacancy-antisite complexes on III-V semiconductor surfaces

An asymmetric defect complex originating from the cation vacancy on (110) III-V semiconductor surfaces which has significantly lower formation energy than the ideal cation vacancy is presented. The complex is formed by an anion from the top layer moving into the vacancy, leaving an anion antisite–anion vacancy defect complex. By calculating the migration barrier, it is found that any ideal cation vacancies will spontaneously transform to this defect complex at room temperature. For stoichiometric semiconductors the defect formation energy of the complex is close to that of the often-observed anion vacancy, giving thermodynamic equilibrium defect concentrations on the same order. The calculated scanning tunneling microscopy (STM) plot of the defect complex is also shown to be asymmetric in the [11¯0] direction, in contrast to the symmetric one of the anion vacancy. This might therefore explain the two distinct asymmetric and symmetric vacancy structures observed experimentally by STM

The Lanczos potential for Weyl-candidate tensors exists only in four dimensions

We prove that a Lanczos potential L_abc for the Weyl candidate tensor W_abcd does not generally exist for dimensions higher than four. The technique is simply to assume the existence of such a potential in dimension n, and then check the integrability conditions for the assumed system of differential equations; if the integrability conditions yield another non-trivial differential system for L_abc and W_abcd, then this system's integrability conditions should be checked; and so on. When we find a non-trivial condition involving only W_abcd and its derivatives, then clearly Weyl candidate tensors failing to satisfy that condition cannot be written in terms of a Lanczos potential L_abc.Comment: 11 pages, LaTeX, Heavily revised April 200

Hydrogen on III-V (110) surfaces: charge accumulation and STM signatures

The behavior of hydrogen on the 110 surfaces of III-V semiconductors is examined using ab initio density functional theory. It is confirmed that adsorbed hydrogen should lead to a charge accumulation layer in the case of InAs, but shown here that it should not do so for other related III-V semiconductors. It is shown that the hydrogen levels due to surface adsorbed hydrogen behave in a material dependent manner related to the ionicity of the material, and hence do not line up in the universal manner reported by others for hydrogen in the bulk of semiconductors and insulators. This fact, combined with the unusually deep point conduction band well of InAs, accounts for the occurrence of an accumulation layer on InAs(110) but not elsewhere. Furthermore, it is shown that adsorbed hydrogen should be extremely hard to distinguish from native defects (particularly vacancies) using scanning tunneling and atomic force microscopy, on both InAs(110) and other III-V (110) surfaces

Bonding mechanism in the nitrides Ti2AlN and TiN: an experimental and theoretical investigation

The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, N K, Al L1 and Al L2,3 emission spectra are compared with calculated spectra using ab initio density-functional theory including dipole transition matrix elements. Three different types of bond regions are identified; a relatively weak Ti 3d - Al 3p bonding between -1 and -2 eV below the Fermi level, and Ti 3d - N 2p and Ti 3d - N 2s bonding which are deeper in energy observed at -4.8 eV and -15 eV below the Fermi level, respectively. A strongly modified spectral shape of 3s states of Al L2,3 emission from Ti2AlN in comparison to pure Al metal is found, which reflects the Ti 3d - Al 3p hybridization observed in the Al L1 emission. The differences between the electronic and crystal structures of Ti2AlN and TiN are discussed in relation to the intercalated Al layers of the former compound and the change of the materials properties in comparison to the isostructural carbides.Comment: 18 pages, 7 figures; http://link.aps.org/doi/10.1103/PhysRevB.76.19512

The level of embryonation influences detection of Ostertagia ostertagi eggs by semi-quantitative PCR

BACKGROUND: The Internal Transcribed Spacer 2 (ITS2) is a candidate diagnostic marker of the pathogenic cattle nematode Ostertagia ostertagi. The aims of this study were: (i) to document and quantify how the development of O. ostertagi eggs affects ITS2 copies under different storage conditions, and (ii) to suggest optimal storage conditions for faecal samples in a diagnostic pipeline that involves detection and semi-quantification by real-time semi-quantitative polymerase chain reaction (qPCR). FINDINGS: Eggs of Ostertagia ostertagi were obtained from fresh faeces and stored at 4 °C or 25 °C under aerobic or anaerobic (vacuum packing) conditions. Development was monitored by microscopy for up to 336 h, and the ITS2 copies were determined by qPCR from a fixed number of parasites. Under aerobic conditions at 25 °C, embryonation and a significant increase of ITS2 copies (P < 0.0001) were observed after 12 h. At 4 °C, embryonation occurred after 168 h with a trend towards increased ITS2 copies. Anaerobic conditions inhibited egg development at both temperatures and no significant increase in ITS2 copies was noticed (P = 0.90). ITS2 copies were analysed for each parasite stage: first-stage larvae (L1) exhibited significantly higher copy numbers (20,353 ± 1,950) than unembryonated eggs (568 ± 168; P < 0.0001) with lower coefficient of variation (33 vs 266 %). CONCLUSIONS: Aerobic storage of O. ostertagi eggs at 25 °C led to a significant increase in ITS2 copies after 12 h due to embryonation and subsequent hatching. In contrast, anaerobic storage (vacuum packing) at 25 °C completely inhibited egg development and any undesirable semi-quantification bias for up to 336 h. Hence, vacuum packing is an optimal storage strategy prior to molecular diagnostic analyses. Alternatively, aerobic storage at 4 °C for up to 72 h can be used. Due to high copy numbers and lower genetic variation, the L1 stage may be considered for diagnostics and further molecular research. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1186/s13071-016-1657-4) contains supplementary material, which is available to authorized users