ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Based on the EHMO approach, an approximate treatment of electronic energy-band structures is suggested. By employing this treatment, computations of the band structures for the Al-doped superconductors YBa2Cu3-xAlxO7 + δ were carried out. It is shown by analysis of the band structures and the density of states that the 2D Cu-O planes in the Y—Ba-Cu—O superconducting system play a dominant role in superconductivity, whereas the 1D Cu—O ribbons have indirectly an influence on superconductivity through the connection of the O(4) atoms to two Cu—O planes. © 1994 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560500402
