60 research outputs found
Substitutional diatomic molecules NO, NC, CO, N2, and O2: Their vibrational frequencies and effects on pdoping of ZnO
Doping by Large-Size-Mismatched Impurities: The Microscopic Origin of Arsenic or Antimony-Doped p-Type Zince Oxide
Recommended from our members
Role of point defects in the electrical and optical properties of In2O3
Identification of bulk and surface sulfur impurities in Ti O2 by synchrotron x-ray absorption near edge structure
Synchrotron x-ray absorption near edge structure (XANES) measurements of Ti and S K edges, combined with first principles simulations, are used to characterize S-doped Ti O2 prepared by oxidative annealing of Ti S2 at various temperatures. Ti-edge XANES and x-ray powder diffraction data indicate that samples annealed above 300 °C have an anatase Ti O2 crystal structure with no trace of Ti S2 domains. S-edge XANES data reveal that the local structure seen by S atoms evolves gradually, from Ti S2 to a qualitatively different structure, as the annealing temperature is increased from 200 to 500 °C. For samples annealed at 500 °C, the spectrum appears to have features that can be assigned to S on the surface in the form of S O4 and S defects in the bulk (most likely S interstitials) of Ti O2
Total energy differences between SiC polytypes revisited
The total energy differences between various SiC polytypes (3C, 6H, 4H, 2H,
15R and 9R) were calculated using the full-potential linear muffin-tin orbital
method using the Perdew-Wang-(91) generalized gradient approximation to the
exchange-correlation functional in the density functional method. Numerical
convergence versus k-point sampling and basis set completeness are demonstrated
to be better than 1 meV/atom. The parameters of several generalized anisotropic
next-nearest-neighbor Ising models are extracted and their significance and
consequences for epitaxial growth are discussed.Comment: 8 pages, 3 figures, Latex, uses epsfig and revte
Second harmonic generation and birefringence of some ternary pnictide semiconductors
A first-principles study of the birefringence and the frequency dependent
second harmonic generation (SHG) coefficients of the ternary pnictide
semiconductors with formula ABC (A = Zn, Cd; B = Si, Ge; C = As, P) with
the chalcopyrite structures was carried out. We show that a simple empirical
observation that a smaller value of the gap is correlated with larger value of
SHG is qualitatively true. However, simple inverse power scaling laws between
gaps and SHG were not found. Instead, the real value of the nonlinear response
is a result of a very delicate balance between different intraband and
interband terms.Comment: 13 pages, 12 figure
Potential of Core-Collapse Supernova Neutrino Detection at JUNO
JUNO is an underground neutrino observatory under construction in Jiangmen, China. It uses 20kton liquid scintillator as target, which enables it to detect supernova burst neutrinos of a large statistics for the next galactic core-collapse supernova (CCSN) and also pre-supernova neutrinos from the nearby CCSN progenitors. All flavors of supernova burst neutrinos can be detected by JUNO via several interaction channels, including inverse beta decay, elastic scattering on electron and proton, interactions on C12 nuclei, etc. This retains the possibility for JUNO to reconstruct the energy spectra of supernova burst neutrinos of all flavors. The real time monitoring systems based on FPGA and DAQ are under development in JUNO, which allow prompt alert and trigger-less data acquisition of CCSN events. The alert performances of both monitoring systems have been thoroughly studied using simulations. Moreover, once a CCSN is tagged, the system can give fast characterizations, such as directionality and light curve
- …