Abstract
We have calculated the total energy of at the experimental crystal structure as a function of the total magnetic moment. The minimum in the total energy occurs at a value of the magnetic moment which is consistent with all previous calculations. When we decrease the total spin moment, there is a sharp transition to a ferrimagnetic state in which the spin moment on two of the three iron sites remains large. We find no evidence for extremely large values of the spin magnetic moment in this system. Calculations for a similar system without nitrogen gives equivalent results, which shows that nitrogen does not affect the magnetic properties and is only needed to define the structure.
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https://sci-hub.tw/https://aip.scitation.org/doi/10.1063/1.364736
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