Abstract
The electronic structure of ferroelectric NaNO 2 is reported. The full potential linearized augmented plane wave method is used and exchangeâcorrelation effects are treated by the generalized gradient approximation. In order to understand the interaction between atoms the density of states, band structure and charge density distribution were calculated. From the density of states analysis, we conclude that there is significant hybridization between the nitrogen 2 p states and the oxygen 2 p states. This is consistent with the analysis of the band structure and the charge density distribution. There are two kinds of electronic interaction in the crystal; the interaction between N and O is strong covalent, and the interaction between Na and NO 2 is ionic.
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