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Our calculations were performed using the plane-wave spinpolarized density functional theory (DFT) as implemented in DmoL3 code. The generalized gradient approximation (GGA) in Perdew¨CBurke¨CErnzerhof (PBE) with Grimme methods for DFT-D correction was employed as the exchange¨Ccorrelation energy function.
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2Â¥: Originally posted by KalaShayminS at 2015-04-17 16:51:38
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