Research Article

Magnetic and Mechanical Properties of Deformed Iron Nitride -Fe4N

Table 2

Atomic Mulliken charges and overlap population of bonds in -Fe4N at  Å.

AtomMulliken charge Effective valence BondOverlap populations Bond length (Å)

N5.75−0.75(N)–(Fe-II)0.621.895
Fe-II7.730.27(Fe-II)–(Fe-II)−0.542.67993
Fe-I8.06−0.06(Fe-I)–(Fe-II)0.532.67993