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The crystal structures, electronic structures, cohesive energies, and the Bader charges of fluorite ZrO2 and Ru-doped ZrO2 composite oxide were investigated by using projector augmented wave method and the generalized gradient approximation based on density functional theory. The results show that the calculated equilibrium lattice parameters of cubic ZrO2 and RuO2 are in good agreement with the available literatures. By adding Ru into fluorite ZrO2, the cell shape changes slightly and cell volume is reduced, the system changes from direct-band-gap semiconductor to indirect-band-gap semiconductor, and the forbidden gap width is reduced from 3.6 eV to 1.03 eV. Comparing the changes of cohesive energy, density of states and Bader charges of ZrO2 before and after doping shows that the ionic character is enhanced and the covalent character is weakened by adding Ru into fluorite ZrO2.
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Chinese Journal of Nonferrous Metals
ISSN: 1004-0609
CN: 43-1238/TG
Year: 2014
Issue: 5
Volume: 24
Page: 1327-1332
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