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We present results of ab initio calculations in the Local (Spin) Density Approximation, L(S)DA, of the electronic structure of Al and Ti doped ZnO crystal. Whereas both dopants modify the density of states at the Fermi energy, the structure and population of the impurity band is different in the two cases. Our results predict a non magnetic ground state for Al doped ZnO crystal, with the concentration...
Crystals of K3WO3F3 in low temperature ferroelectric modification, space group Cm, have been created by chemical synthesis. Crystal structure of this modification has been found by Reitveld method. Electronic parameters of the constituent element core levels have been measured with X-ray photoelectron spectroscopy. Chemical bonding in WO3F3 groups have been discussed.
A novel photocatalyst bismuth titanate mixed oxide (BTMO) was prepared by the solvent thermal synthesis method. The structure and morphology of BTMO were characterized by powder X-ray diffraction and scan electron microscope, respectively. Ultraviolet and visible diffuse reflection spectra were measured to account for the photoabsorption properties of BTMO. The tests of photocatalytic activity of...
The Cu6Sn5 intermetallic compound is generated at the interface between OSP substrate and Sn-3.5Ag based solder containing small amount of Co or Ni additives. A small fraction of Co or Ni additive is probed in Cu6Sn5-based crystal structure, which occupies the crystal space sites of Cu atoms. The first-principle approach within the density functional theory is employed herein to explore the favorite...
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