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Ab initio investigations of the Ca2IrO4-type structure as a “post-K2NiF4”: Case study of Na2OsO4

✍ Scribed by Samir F. Matar; Gérard Demazeau; Naïm Ouaini

Book ID: 113914220
Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 650 KB
Volume: 13
Category: Article
ISSN: 1293-2558
DOI: 10.1016/j.solidstatesciences.2011.04.011

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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