Abstract
We present ab-initio electronic structure calculations for layered (FeX) 1(Fe) 5 (X=B, C, and N) and Fe 4Z of perovskite structure, where Z denotes a hypothetical atom with a nuclear charge Z (5 ≤ Z ≤8). The calculations show, firstly, that the typical-element atoms enhance the magnetic moments of surrounding Fe atoms and, second, that chemical bonding between Z and Fe atoms drastically changes its character when Z increases continuously from 5 to 8. The latter, which causes a sudden increase in the magnetization near Z ⋍ 7, may be important to understand the magnetism of FeN systems in general.
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