The giant magnetic moment and electronic correlation effect in ferromagnetic nitride Fe16N2

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Abstract
The on-site Coulomb interaction correction (LDA+U) and the generalized gradient approximation (GGA) seek to improve upon the accuracy of the local-spin-density approximation (LSDA) in the calculation of the electronic structure of the novel nitride Fe16N2. The non-locality of the exchange-correlation interaction included by the GGA approach does not apparently affect the calculated magnetic moment. However, the LDA+U approach gave a good result which matches the experimentally determined giant magnetic moment more closely than any previous calculations. This fact draws attention to an unusual correlation effect in the nitride Fe16N2 for the first time.