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Electronic structure, bonding, and ground-state properties of AlB_{2}-type transition-metal diborides

โœ Scribed by Vajeeston, P.; Ravindran, P.; Ravi, C.; Asokamani1, R.


Book ID
120801526
Publisher
The American Physical Society
Year
2001
Tongue
English
Weight
261 KB
Volume
63
Category
Article
ISSN
1098-0121

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Extended basis set calculations have been performed for the ground state of 0.12 using CI(SD) and the coupled pair functional (CPF) method, a size-consistent moditication of CI(SD). Special emphasis is ,&en to the discussion of (lj Scis saturation effects (up to g functions were included). a) effect