Electronic structure of vacancy-ordered iron-selenide K0.5Fe1.75Se2

Ordered zinc-vacancy induced Zn0.75Ox nanophase structure

Using transmission electron microscopy, a new nano-phase structure of Zn0.75Ox induced by Zn-vacancy has been discovered to grow on wurtzite ZnO nanobelts. The superstructure grows epitaxial from the f0 110g surface of the wurtzite ZnO nanobelts and can be fitted as an orthorhombic structure, with lattice parameters a 0Z2a, b0z ffiffiffi 3 p a and c 0Zc, where a and c are the lattice parameters...

Electronic structure of vacancy resonant states in graphene: a critical review of the single vacancy case

Electronic structure calculations of an oxygen vacancy in KH2PO4

C. S. Liu,1,2 C. J. Hou,1 Nicholas Kioussis,2 S. G. Demos,3 and H. B. Radousky3 1Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031, People’s Republic of China 2Department of Physics, California State University, Northridge, California 91330-8268, USA 3Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, C...

Electronic structure of Pt/HfO2 interface with oxygen vacancy

Using first-principles calculations, we study the electronic structures of Pt/HfO2 interface in the presence of oxygen vacancy. The energetics and charge transfer are examined when the oxygen vacancy is at various distances from the interface. It is found that the oxygen vacancy is strongly attracted to the interface and the charge transfer decreases monotonically as the vacancy moves away from...

Electronic structure of a neutral oxygen vacancy in SrTiO3

The electronic structure of an isolated oxygen vacancy in SrTiO3 has been investigated with a variety of ab initio quantum mechanical approaches. In particular we compared pure density functional theory ~DFT! approaches with the Hartree-Fock method, and with hybrid methods where the exchange term is treated in a mixed way. Both local cluster models and periodic calculations with large supercell...