Electronic structure of La-Cu and Y-Ba-Cu oxides: ground-state properties and photoemission spectra
W M Temmerman; G M Stocks; P J Durham; P A Sterne; W M Temmerman; SERC Daresbury Lab., Warrington, UK; G M Stocks; SERC Daresbury Lab., Warrington, UK; P J Durham; SERC Daresbury Lab., Warrington, UK; P A Sterne; SERC Daresbury Lab., Warrington, UK
Журнал:
Journal of Physics F: Metal Physics
Дата:
1987-07-01
Аннотация:
The electronic structure of La<sub>2</sub>CuO<sub>4</sub> and YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7</sub> has been evaluated within the local density approximation, using the LMTO-ASA method. The calculated lattice parameter for the La-based oxide is within 1% of the experimental value. Theoretical photoemission and inverse photoemission spectra (XPA and BIS) are presented. The spectra are dominated by the emission from the Cu sites and show a Cu d band strongly affected by the bonding with the O p levels.
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