First principles calculation of point defects and mobility degradation in bulk AlSb for radiation detection application

The development of high resolution, room temperature semiconductor radiation detectors requires the introduction of materials with increased carrier mobility-lifetime ({mu}{tau}) product, while having a band gap in the 1.4-2.2 eV range. AlSb is a promising material for this application. However, systematic improvements in the material quality are necessary to achieve an adequate {mu}{tau} product. We are using a combination of simulation and experiment to develop a fundamental understanding of the factors which affect detector material quality. First principles calculations are used to study the microscopic mechanisms of mobility degradation from point defects and to calculate the intrinsic limit of mobility from phonon scattering. We use density functional theory (DFT) to calculate the formation energies of native and impurity point defects, to determine their equilibrium concentrations as a function of temperature and charge state. Perturbation theory via the Born approximation is coupled with Boltzmann transport theory to calculate the contribution toward mobility degradation of each type of point defect, using DFT-computed carrier scattering rates. A comparison is made to measured carrier concentrations and mobilities from AlSb crystals grown in our lab. We find our predictions in good quantitative agreement with experiment, allowing optimized annealing conditions to be deduced. A major result is the determination of oxygen impurity as a severe mobility killer, despite the ability of oxygen to compensation dope AlSb and reduce the net carrier concentration. In this case, increased resistivity is not a good indicator of improved material performance, due to the concomitant sharp reduction in {mu}{tau}

Reflected Shock Tunnel Noise Measurement by Focused Differential Interferometry

A series of experiments is conducted where a quantitative non-intrusive optical technique is used to investigate disturbances in the free-stream of T5, the free-piston driven reflected shock tunnel at Caltech. The optical technique, focused laser differential interferometry (FLDI), measures fluctuations in density. In the test matrix, reservoir enthalpy is varied while the reservoir pressure is held fixed. The results show the perturbations in density are not a strong function of the reservoir enthalpy. During one experiment, exceptional levels of noise were detected; this unique result is attributed to non-ideal operation of the shock tunnel. The data indicate that rms density fluctuations of less than 0.75% are achievable with attention to tunnel cleanliness. In addition, the spectral content of density fluctuation does not change throughout the test time

Thermodynamics of SmCo5 compound doped with Fe and Ni: An ab initio study

SmCo5 permanent magnets exhibit enormous uniaxial magnetocrystalline anisotropy energy and have a high Curie temperature. However, their low energy product is a significant deficiency. To increase the energy product in SmCo5, we propose substituting cobalt with iron, that has a much larger magnetic moment, in a SmCoNiFe3 magnet where nickel is used as a thermodynamic stabilizer

A physically motivated analytical expression for the temperature dependence of the zero-field splitting of the nitrogen-vacancy center in diamond

The temperature dependence of the zero-field splitting (ZFS) between the $|m_{s}=0\rangle$ and $|m_{s}=\pm 1\rangle$ levels of the nitrogen-vacancy (NV) center's electronic ground-state spin triplet can be used as a robust nanoscale thermometer in a broad range of environments. However, despite numerous measurements of this dependence in different temperature ranges, to our knowledge no analytical expression has been put forward that captures the scaling of the ZFS of the NV center across all relevant temperatures. Here we present a simple, analytical, and physically motivated expression for the temperature dependence of the NV center's ZFS that matches all experimental observations, in which the ZFS shifts in proportion to the occupation numbers of two representative phonon modes. In contrast to prior models our expression does not diverge outside the regions of fitting. We show that our model quantitatively matches experimental measurements of the ZFS from 15 to 500 K in single NV centers in ultra-pure bulk diamond, and we compare our model and measurements to prior models and experimental data.Comment: Main text: 7 pages, 4 figures, 1 table, 44 references. Supplemental Material: 12 pages, 5 figures, 2 tables, 23 reference

Anomalous diffusion along metal/ceramic interfaces

Interface diffusion along a metal/ceramic interface present in numerous energy and electronic devices can critically affect their performance and stability. Hole formation in a polycrystalline Ni film on an α-Al2O3 substrate coupled with a continuum diffusion analysis demonstrates that Ni diffusion along the Ni/α-Al2O3 interface is surprisingly fast. Ab initio calculations demonstrate that both Ni vacancy formation and migration energies at the coherent Ni/α-Al2O3 interface are much smaller than in bulk Ni, suggesting that the activation energy for diffusion along coherent Ni/α-Al2O3 interfaces is comparable to that along (incoherent/high angle) grain boundaries. Based on these results, we develop a simple model for diffusion along metal/ceramic interfaces, apply it to a wide range of metal/ceramic systems and validate it with several ab initio calculations. These results suggest that fast metal diffusion along metal/ceramic interfaces should be common, but is not universal

Incidence and control of bovine gastrointestinal nematodes in the East of the Province of La Pampa, Argentina

A cross-sectional survey including 350 stocking farms and bovine establishments that operate the full cycle (FC) as well as fattening operations (IN) was carried out in the East of the Province of La Pampa to record cases of verminous gastroenteritis (VGE) as well as control and management practices applied by the farmers.Farms were stratified by herd size into three categories: more than 900 (G), 900-500 (M) and 500-300 (P) bovines. Samples from each category were collected at random. 33% of the farmers surveyed indicated that their animals had been affected by clinical cases of VGE with morbidity and mortality rates between 11.2% and 0.42%, respectively. More cases of VEG (P<0.004, X2 8.33) occurred in herds on FC establishments (37%) that on fattening farms (IN) (21%); the relative risk (RR) was 1.77 (95%; IC 1.18 – 2.74) but no differences were noted between categories. Ninety-four percent of the farmers use avermectins alone (AVM) (71%) or combined with benzimidazole (BZD, 20%) or levamisole (3%); 6% use BZD alone. The percentage of use of other drugs in addition to AVM increases (P<0.005, X2 7.80) with larger herds (G: 32%, M: 21%, P: 15%). Of the treatments, 95.2% include avermectins alone in injectable form (82.6%) or combined with oral (16.5%) or intraruminal (0.9%) forms. Approximately 2.42 treatments per year are performed and are more prevalent (P<0.01) in G and IN farms (2.7 treatments). 35% of the farmers deworm twice a year, in the fall (between March and July) and in late winter-spring (between August and October-), 16% deworm only once (between February and April) and 12% twice (between late summer and early winter). 18% of the farmers (G: 24%, M: 18%; P: 13%) prevent VGE losses by administering treatment at a specific time of the year. 60% of the farmers consult the veterinarian although only 29% perform an egg count (hpg) although differences (P<0.001) between herd sizes were noted: G: 41%, M: 26%; P 19%. 12% (FC 10%; IN 16%). 12% of the farmers (FC 10%; IN 16%) perform a follow-up of parasite infections with an egg count and administer treatment based on this monitoring and the recommendation of a veterinarian. 94% of those surveyed indicated that VGE alone (55%) or in conjunction with other pathologies were a major problem and 30% said it was the main health problem. The study shows the economic importance of GIPs for the competitiveness of the systems in the region. The use of a significant quantity of anthelmintics, mainly avermectins, and a low participation of veterinarians in planning the controls were observed. A trend indicating that large farms and fattening operations assign more importance to control, use of anthelmintics and participation of professionals was noted

Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd1-xZnxTe alloys

We present a first-principles study based on density functional theory of thermodynamic and electronic properties of the most important intrinsic defects in the semiconductor alloy Cd1-xZnxTe with x < 0.13. The alloy is represented by a set of supercells with disorder on the Cd/Zn sublattice. Defect formation energies as well as electronic and optical transition levels are analyzed as a function of composition. We show that defect formation energies increase with Zn content with the exception of the neutral Te vacancy. This behavior is qualitatively similar to but quantitatively rather different from the effect of volumetric strain on defect properties in pure CdTe. Finally, the relative carrier scattering strengths of point defects, alloy disorder, and phonons are obtained. It is demonstrated that for realistic defect concentrations, carrier mobilities are limited by phonon scattering for temperatures above approximately 150 K

Reversible Band Gap Engineering in Carbon Nanotubes by Radial Deformation

We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first principle plane wave method. The nanotubes were deformed by applying a radial strain, which distorts the circular cross section to an elliptical one. The atomic structure of the nanotubes under this strain are fully optimized, and the electronic structure is calculated self-consistently to determine the response of individual bands to the radial deformation. The band gap of the insulating tube is closed and eventually an insulator-metal transition sets in by the radial strain which is in the elastic range. Using this property a multiple quantum well structure with tunable and reversible electronic structure is formed on an individual nanotube and its band-lineup is determined from first-principles. The elastic energy due to the radial deformation and elastic constants are calculated and compared with classical theories.Comment: To be appear in Phys. Rev. B, Apr 15, 200