Density Functional Theory Studies of the
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Yi-Quan Zhang; Cheng-Lin Luo
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Article
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2008
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John Wiley and Sons
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English
⚖ 371 KB
## Abstract A theoretical density functional study of the magnetostructural correlations in a series of cyano‐bridged MoNi systems is presented. Our calculations by two approaches with several local density approximations (LDAs) and generalized gradient approximations (GGAs) show that: (1) the infl