The electronic structure of （001） polar surface of cubic zirconia was studied by GGA（WC） approximation. We found the cubic lattice near （001） surface showed an intensive tendency to transfer to tetragonal lattic...The electronic structure of （001） polar surface of cubic zirconia was studied by GGA（WC） approximation. We found the cubic lattice near （001） surface showed an intensive tendency to transfer to tetragonal lattice. The metallic state appeared on both the terminations. For O-termination, some O2p states were vacated and hole carriers concentrated on surface oxygen-ions. For Zr-termination, some Zr4d states became partial occupied for the loss of O2p states. We observed the hole states were mainly localized at the corresponding ions on surface for both the terminations, while the charge states on Zr-termination were dispersed on surface.展开更多
基金Supported by the National Hi-tech Research and Development Program of China(No.2006AA11A189)the Key Project of Science and Technology Committee of Shanghai(No.06DZ12212)the Project of National Engineering Research Center of Advanced Steely Technology(No.050209)
文摘The electronic structure of （001） polar surface of cubic zirconia was studied by GGA（WC） approximation. We found the cubic lattice near （001） surface showed an intensive tendency to transfer to tetragonal lattice. The metallic state appeared on both the terminations. For O-termination, some O2p states were vacated and hole carriers concentrated on surface oxygen-ions. For Zr-termination, some Zr4d states became partial occupied for the loss of O2p states. We observed the hole states were mainly localized at the corresponding ions on surface for both the terminations, while the charge states on Zr-termination were dispersed on surface.
