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The geometrical structure and Hubbard U parameter optimization and correction of Co doped 48-atom supercell of AlN was optimiazed by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory (DFT), combined with the generalized gradient approximation (GGA) in this paper.The structure of Co doped AlN, bands and optical properties have been calculated...
The electronics industry has successfully transitioned to lead free soldering for computer and consumer products while in the automotive industry due to the very high reliability requirements this step is still in an ongoing process. In order to ensure or even to enhance the reliability of electronics the improvement of lead free solder joints based on Sn-Ag-Cu (SAC) solder has been the focus of many...
To characterize the doping effects on rutile, the electronic structures of Fe, Co and Ni doped titanium dioxide were investigated through band structure calculations by first-principles simulation with ABINIT code. The results showed the 3d and 2p unoccupied mixed states appeared in the forbidden band. This decreases the transition energy for electrons and can improve the absorption of TiO2 in visible-light...
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