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Ab initio study of monoclinic iridium nitride as a high bulk modulus compound

โœ Scribed by Wang, Yuan Xu; Arai, Masao; Sasaki, Taizo; Fan, Chang Zeng


Book ID
123616889
Publisher
The American Physical Society
Year
2007
Tongue
English
Weight
307 KB
Volume
75
Category
Article
ISSN
1098-0121

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## Abstract The influence of the basis set size and computational method in the calculation of the magnetic coupling constant __J__ is evaluated using a series of cuprate superconductor parent compounds as a case study. The variational DDCI method and an iterative modification, the IDDCI method, ar