The structural and electronic properties of the carbonyl sulfide dimer anion are calculated using density functional theory within a pseudopotential method. Three geometries are optimized and investigated: C2v and C2 symmetric, as well as one asymmetric structure. A distribution of an excess charge in three isomers are studied by the Hirshfeld method. In an asymmetric ðOCSÞ 2 isomer the charge ...

We present ab initio calculations of E F G s at impurities in a T i 0 2 crystal. They are directly calculated f rom the self consistent charge distribution which is determined by the K K R method within the muffin-tin approximation and based on the local density approximation. Impurities in the crystal are simulated by the super-cell method. Considering the charge state of Sc, Ti, Nb, Cd, Ta im...

Recent high-resolution Compton scattering experiments in lithium have shown significant discrepancies with conventional band theoretical results. We present a pseudopotential quantum Monte Carlo study of electronelectron and electron-ion correlation effects on the momentum distribution of lithium. We compute the correlation correction to the valence Compton profiles obtained within Kohn-Sham de...

The relationship between photoemission spectra of high-Tc cuprates and their therPreprint submitted to Elsevier Science 6 February 2008 modynamic and transport properties are discussed. The doping dependence of the expected quasi-particle density at the Fermi level (EF) are compared with the electronic specific heat coefficient γ and that of the spectral weight at EF with the in-plane and out-o...

Background: One of the important aspects of equity in health is equality in the distribution of resources in this sector. The present study aimed to assess the distribution of hospital beds in Shiraz in 2014.   Methods: In this retrospective cross-sectional study, the population density index and fair distribution of beds were analyzed by Lorenz curve and Gini coefficient, respectively....

in order to study some theories about nonsuperconductivity of prba2cu3o7, based on the density functional theory and with apw+lo/lapw method some calculations for prba2cu3o7 (pr123) and yba2cu3o7 (y123) were performed. the lsda+u approximation was used for pr(4f) orbitals and the effect of changing upr on the band structure, pr(4f)-dos, distribution of electrons on the planes and chains, and pr...

graphite oxide constitutes carbon network with oxygen atoms both on hexagonal arrangement and the edge sites. structural and electronic properties for graphite-oxygen complexes have been explored using first-principles total-energy calculations within the local density approximation (lda). band structures and density of states for the propose carbon 3d models are reported. a finite energy gap and...