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Ab Initio Study of Half-Metallic Feature and Electronic Structure of A2FeMoO6 (A=Ba,Ca) Magnetic System
Electronic structure Half metallic Complex Perovskite
2010/9/29
We report several ab initio calculations performed over the A2FeMoO6 (A=Ba, Ca) double perovskite. Results show that it is an insulator for the spin up orientation and conductor for the other one. We ...
Electronic Structure of the n-Type Doped AgInO2 and CuAlO2 Delafossites: Similarities and Differences
Electronic Structure the n-Type Doped AgInO2 and CuAlO2 Delafossites Similarities and Differences
2010/10/21
We performed the first-principles band-structure calculations for a pure and a Cd-doped AgInO2 delafossite compound. The results are carefully analyzed and compared with the results obtained for a pur...
CH3CN on Si(001): Adsorption Geometries and Electronic Structure
CH3CN Adsorption Geometries Electronic Structure
2010/10/22
In this work we employ the state of the art pseudopotential method, within a generalized gradient approximation to the density functional theory, to investigate the adsorption process of acetonitrile ...