Defects in SiO2 as the possible origin of near interface traps in the SiC∕SiO2 system: A systematic theoretical study

A systematic study of the level positions of intrinsic and carbon defects in SiO2 is presented, based on density functional calculations with a hybrid functional in an alpha-quartz supercell. The results are analyzed from the point of view of the near interface traps (NIT), observed in both SiC/SiO2 and Si/SiO2 systems, and assumed to have their origins in the oxide. It is shown that the vacancies and the oxygen interstitial can be excluded as the origin of such NIT, while the silicon interstitial and carbon dimers give rise to gap levels in the energy range inferred from experiments. The properties of these defects are discussed in light of the knowledge about the SiC/SiO2 interface

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

Internal dose assessment of 210Po using biokinetic modeling and urinary excretion measurement

The mysterious death of Mr. Alexander Litvinenko who was most possibly poisoned by Polonium-210 (210Po) in November 2006 in London attracted the attention of the public to the kinetics, dosimetry and the risk of this high radiotoxic isotope in the human body. In the present paper, the urinary excretion of seven persons who were possibly exposed to traces of 210Po was monitored. The values measured in the GSF Radioanalytical Laboratory are in the range of natural background concentration. To assess the effective dose received by those persons, the time-dependence of the organ equivalent dose and the effective dose after acute ingestion and inhalation of 210Po were calculated using the biokinetic model for polonium (Po) recommended by the International Commission on Radiological Protection (ICRP) and the one recently published by Leggett and Eckerman (L&E). The daily urinary excretion to effective dose conversion factors for ingestion and inhalation were evaluated based on the ICRP and L&E models for members of the public. The ingestion (inhalation) effective dose per unit intake integrated over one day is 1.7 × 10−8 (1.4 × 10−7) Sv Bq−1, 2.0 × 10−7 (9.6 × 10−7) Sv Bq−1 over 10 days, 5.2 × 10−7 (2.0 × 10−6) Sv Bq−1 over 30 days and 1.0 × 10−6 (3.0 × 10−6) Sv Bq−1 over 100 days. The daily urinary excretions after acute ingestion (inhalation) of 1 Bq of 210Po are 1.1 × 10−3 (1.0 × 10−4) on day 1, 2.0 × 10−3 (1.9 × 10−4) on day 10, 1.3 × 10−3 (1.7 × 10−4) on day 30 and 3.6 × 10−4 (8.3 × 10−5) Bq d−1 on day 100, respectively. The resulting committed effective doses range from 2.1 × 10−3 to 1.7 × 10−2 mSv by an assumption of ingestion and from 5.5 × 10−2 to 4.5 × 10−1 mSv by inhalation. For the case of Mr. Litvinenko, the mean organ absorbed dose as a function of time was calculated using both the above stated models. The red bone marrow, the kidneys and the liver were considered as the critical organs. Assuming a value of lethal absorbed dose of 5 Gy to the bone marrow, 6 Gy to the kidneys and 8 Gy to the liver, the amount of 210Po which Mr. Litvinenko might have ingested is therefore estimated to range from 27 to 1,408 MBq, i.e 0.2–8.5 μg, depending on the modality of intake and on different assumptions about blood absorption

EPR, ESE and pulsed ENDOR study of nitrogen related centers in 4H-SiC wafers grown by different technologies

D-band electron paramagnetic resonance (EPR) measurements as well as X and Q-band field-swept Electron Spin Echo (ESE) and pulsed Electron Nuclear Double Resonance (ENDOR) studies were performed on a series of n-type 4H-SiC wafers grown by different techniques including sublimation sandwich method (SSM), physical vapor transport (PVT) and modified Lely method. Depending on the C/Si ratio and the growth temperature the n-type 4H-SiC wafers revealed, besides a triplet due to nitrogen residing on the cubic site (Nc), two nitrogen (N) related EPR spectra with g||=2.0055, g⊥=2.0010 and g||=2.0063, g⊥=2.0005 with different intensities. In the samples with low C/Si ratio the EPR spectrum with g||=2.0055, g⊥=2.0010 consists of a triplet with low intensity which is tentatively explained as a N-related complex, while in the samples with high C/Si ratio the triplet is transformed into one structureless line of high intensity, which is explained as being due to an exchange interaction between N donors. In the samples grown at low temperature with enhanced carbon concentration the EPR line with g||=2.0063, g⊥=2.0005 and a small hyperfine (hf) interaction dominates the EPR spectrum. It is attributed to N on the hexagonal lattice site. The interpretation of the EPR data is supported by activation energies and donor concentrations obtained from Hall effect measurements for three donor levels in this series of 4H-SiC samples

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