Structure of the silicon vacancy in 6H-SiC after annealing identified as the carbon vacancy–carbon antisite pair

We investigated radiation-induced defects in neutron-irradiated and subsequently annealed 6H-silicon carbide (SiC) with electron paramagnetic resonance (EPR), the magnetic circular dichroism of the absorption (MCDA), and MCDA-detected EPR (MCDA-EPR). In samples annealed beyond the annealing temperature of the isolated silicon vacancy we observed photoinduced EPR spectra of spin S=1 centers that occur in orientations expected for nearest neighbor pair defects. EPR spectra of the defect on the three inequivalent lattice sites were resolved and attributed to optical transitions between photon energies of 999 and 1075 meV by MCDA-EPR. The resolved hyperfine structure indicates the presence of one single carbon nucleus and several silicon ligand nuclei. These experimental findings are interpreted with help of total energy and spin density data obtained from the standard local-spin density approximation of the density-functional theory, using relaxed defect geometries obtained from the self-consistent charge density-functional theory based tight binding scheme. We have checked several defect models of which only the photoexcited spin triplet state of the carbon antisite–carbon vacancy pair (CSi-VC) in the doubly positive charge state can explain all experimental findings. We propose that the (CSi-VC) defect is formed from the isolated silicon vacancy as an annealing product by the movement of a carbon neighbor into the vacancy

Fatigue strength of inner knurled interference fit joined by forming and cutting methods

The joining of machine parts by plastic forming is a common method for transmitting forces and torque. In drive trains, the ‘knurled interference fit’ has a high transmission capacity through the combination of frictional connection and form fit. In the present study, the shaft specimen made of C45 steel material is joined with an inner knurled hub made of 16MnCr5 case hardened steel. The influence of the joining process parameters on the torsional fatigue strength of the shaft-hub connection is investigated by means of experimental studies. The most important parameter is the chamfer angle of the knurled hub, which determines the rate of strain hardening in the material and differs between the cutting and forming joining processes. This study shows that knurled interference fit connections joined by forming achieve a higher fatigue strength and a higher maximum static torque than connections joined by cutting

Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn²⁺ doped [NH₄][Zn(HCOO)₃] hybrid formate framework

We present an X- and Q-band continuous wave (CW) and pulse electron paramagnetic resonance (EPR) study of a manganese doped [NH4][Zn(HCOO)3] hybrid framework, which exhibits a ferroelectric structural phase transition at 190 K. The CW EPR spectra obtained at different temperatures exhibit clear changes at the phase transition temperature. This suggests a successful substitution of the Zn2+ ions by the paramagnetic Mn2+ centers, which is further confirmed by the pulse EPR and 1H ENDOR experiments. Spectral simulations of the CW EPR spectra are used to obtain the temperature dependence of the Mn2+ zero-field splitting, which indicates a gradual deformation of the MnO6 octahedra indicating a continuous character of the transition. The determined data allow us to extract the critical exponent of the order parameter (β = 0.12), which suggests a quasi two-dimensional ordering in [NH4][Zn(HCOO)3]. The experimental EPR results are supported by the density functional theory calculations of the zero-field splitting parameters. Relaxation time measurements of the Mn2+ centers indicate that the longitudinal relaxation is mainly driven by the optical phonons, which correspond to the vibrations of the metal–oxygen octahedra. The temperature behavior of the transverse relaxation indicates a dynamic process in the ordered ferroelectric phase

Quadrupole Susceptibility and Elastic Softening due to a Vacancy in Silicon Crystal

We investigate the electronic states around a single vacancy in silicon crystal by using the Green's function approach. The triply degenerate vacancy states within the band gap are found to be extended over a large distance $\sim20 {\rm \AA}$ from the vacancy site and contribute to the reciprocal temperature dependence of the quadrupole susceptibility resulting in the elastic softening at low temperture. The Curie constant of the quadrupole susceptibility for the trigonal mode ($O_{yz},O_{zx},O_{xy}$) is largely enhanced as compared to that for the tetragonal mode ($O_{2}^{0},O_{2}^{2}$). The obtained results are consistent with the recent ultrasonic experiments in silicon crystal down to 20 mK. We also calculate the dipole and octupole susceptibilities and find that the octupole susceptibilities are extremely enhannced for a specific mode.Comment: 6 pages, with 5 figure

Polytypism driven zero-field splitting of silicon vacancies in 6H -SiC

© 2018 American Physical Society. The fine-structure splitting in zero magnetic field allows one to access the coherent control and manipulation of polarized spin states. Here the zero-field splitting (ZFS) of the S=3/2 silicon vacancy-related centers in 6H-SiC is explored by means of electron paramagnetic resonance and electron nuclear double resonance techniques, combined with first-principle calculations. We show that the centers not only possess significantly different absolute values of ZFS, but they also differ in their sign. This diversity is rationalized by a flattened/elongated character of their spin-density distribution, potentially alters spin-photon entanglement, and suggests these centers for qubits in the upcoming technology of quantum communication and quantum-information processing

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte

Elective high-frequency oscillatory ventilation in preterm infants with respiratory distress syndrome: an individual patient data meta-analysis

<p>Abstract</p> <p>Background</p> <p>Despite the considerable amount of evidence from randomized controlled trials and meta-analyses, uncertainty remains regarding the efficacy and safety of high-frequency oscillatory ventilation as compared to conventional ventilation in the early treatment of respiratory distress syndrome in preterm infants. This results in a wide variation in the clinical use of high-frequency oscillatory ventilation for this indication throughout the world. The reasons are an unexplained heterogeneity between trial results and a number of unanswered, clinically important questions. Do infants with different risk profiles respond differently to high-frequency oscillatory ventilation? How does the ventilation strategy affect outcomes? Does the delay – either from birth or from the moment of intubation – to the start of high-frequency oscillation modify the effect of the intervention? Instead of doing new trials, those questions can be addressed by re-analyzing the individual patient data from the existing randomized controlled trials.</p> <p>Methods/Design</p> <p>A systematic review with meta-analysis based on individual patient data. This involves the central collection, validation and re-analysis of the original individual data from each infant included in each randomized controlled trial addressing this question.</p> <p>The study objective is to estimate the effect of high-frequency oscillatory ventilation on the risk for the combined outcome of death or bronchopulmonary dysplasia or a severe adverse neurological event. In addition, it will explore whether the effect of high-frequency oscillatory ventilation differs by the infant's risk profile, defined by gestational age, intrauterine growth restriction, severity of lung disease at birth and whether or not corticosteroids were given to the mother prior to delivery. Finally, it will explore the importance of effect modifying factors such as the ventilator device, ventilation strategy and the delay to the start of high-frequency ventilation.</p> <p>Discussion</p> <p>An international collaborative group, the PreVILIG Collaboration (Prevention of Ventilator Induced Lung Injury Group), has been formed with the investigators of the original randomized trials to conduct this systematic review. In the field of neonatology, individual patient data meta-analysis has not been used previously. Final results are expected to be available by the end of 2009.</p

Keeping in Touch with One's Self: Multisensory Mechanisms of Self-Consciousness

BACKGROUND: The spatial unity between self and body can be disrupted by employing conflicting visual-somatosensory bodily input, thereby bringing neurological observations on bodily self-consciousness under scientific scrutiny. Here we designed a novel paradigm linking the study of bodily self-consciousness to the spatial representation of visuo-tactile stimuli by measuring crossmodal congruency effects (CCEs) for the full body. METHODOLOGY/PRINCIPAL FINDINGS: We measured full body CCEs by attaching four vibrator-light pairs to the trunks (backs) of subjects who viewed their bodies from behind via a camera and a head mounted display (HMD). Subjects made speeded elevation (up/down) judgments of the tactile stimuli while ignoring light stimuli. To modulate self-identification for the seen body subjects were stroked on their backs with a stick and the felt stroking was either synchronous or asynchronous with the stroking that could be seen via the HMD. We found that (1) tactile stimuli were mislocalized towards the seen body (2) CCEs were modulated systematically during visual-somatosensory conflict when subjects viewed their body but not when they viewed a body-sized object, i.e. CCEs were larger during synchronous than during asynchronous stroking of the body and (3) these changes in the mapping of tactile stimuli were induced in the same experimental condition in which predictable changes in bodily self-consciousness occurred. CONCLUSIONS/SIGNIFICANCE: These data reveal that systematic alterations in the mapping of tactile stimuli occur in a full body illusion and thus establish CCE magnitude as an online performance proxy for subjective changes in global bodily self-consciousness

Soil water content effects on net ecosystem CO2 exchange and actual evapotranspiration in a Mediterranean semiarid savanna of Central Chile

Biosphere-atmosphere water and carbon fluxes depend on ecosystem structure, and their magnitudes and seasonal behavior are driven by environmental and biological factors. We studied the seasonal behavior of net ecosystem CO2 exchange (NEE), Gross Primary Productivity (GPP), Ecosystem Respiration (RE), and actual evapotranspiration (ETa) obtained by eddy covariance measurements during two years in a Mediterranean Acacia savanna ecosystem (Acacia caven) in Central Chile. The annual carbon balance was −53 g C m−2 in 2011 and −111 g C m−2 in 2012, showing that the ecosystem acts as a net sink of CO2, notwithstanding water limitations on photosynthesis observed in this particularly dry period. Total annual ETa was of 128 mm in 2011 and 139 mm in 2012. Both NEE and ETa exhibited strong seasonality with peak values recorded in the winter season (July to September), as a result of ecosystem phenology, soil water content and rainfall occurrence. Consequently, the maximum carbon assimilation rate occurred in wintertime. Results show that soil water content is a major driver of GPP and RE, defining their seasonal patterns and the annual carbon assimilation capacity of the ecosystem, and also modulating the effect that solar radiation and air temperature have on NEE components at shorter time scales.This work was funded by FONDECYT projects 1120713 and 1170429, a grant from the Inter-American Institute for Global Change Research (IAI) [grant number CRN3056], which is supported by the US National Science Foundation [grant number GEO-1128040], and the Spanish Ministry of Economy and Competitiveness project GEI Spain (CGL2014-52838-C2-1-R), including ERDF founds. F. Bravo-Martínez is grateful to CONICYT for the grants “Formación de Capital Humano Avanzado-2009′′, “Beca de Apoyo al término de la tesis doctoral-2012′′, and CORFO INNOVA Grant N° 09CN14-5704. We thank to Enrique Pérez Sanchez-Cañete and Borja Ruíz- Reverter for technical support. We also thank “CODELCO–División Andina” for use of the site. C. Montes acknowledges the NASA Postdoctoral Program and to Universities Space Research Association

Advanced capabilities for materials modelling with Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software