Papers by Keyword: Electronic Structures

Abstract: The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the formation energy of impurities and the electronic structure of ZnO doped with Na. In Na-doped ZnO, Na_O is the most unstable than the other cases. Simultaneously, Na_Zn is more stable than Na_i according to that Na_Zn have smaller formation energy. Furthermore, the electronic structure of Na-doped ZnO indicates that that Na_Zn behaves as an acceptor, while Na_i behaves as a donor.

Abstract: This study utilizes accurate first principle method to conduct a comparative study on he electronic structure of multiple borides. State density of the borides is also summarized. It is found that lanthanum boride has special electronic structure characteristics. Therefore, it is presumed that there is high superconducting transition temperature (Tc) in lanthanum boride. This study is able to provide asignificant theoretical reference for further experimental research.

Abstract: In order to understand the reactivity of Cr₂O₃ surface towards H₂O molecule, the optimized structure, electronic structure, and the behavior of adsorbates were examined using a first-principles calculation based on density-functional theory (DFT). H₂O coverages varying from a quarter to two monolayers (MLs) were considered. At a low coverage, the oxygen atom of H₂O adsorbs on the Cr atom of the outermost Cr₂O₃ surface layer, the entire H₂O molecule is slanted at the direction of a hollow site, and a molecular plane is nearly parallel to the surface. The hydrogen bond is formed between the surface oxygen atom and the hydrogen atom of H₂O molecule. From the optimized structure, the H₂O dissociation mechanism which passes through a transition state is guessed. For 0.5ML coverage the obtained absorption energy is-82.5 kJ/mol. Our results are in good agreement with other reported theoretical and experimental results.