Compressibility of Sodium Amide and the Effect of Pressure on its Electronic Properties

The effect of pressure on the structure and electronic properties of the α-phase of sodium amide is studied by ab initio calculations based on the density functional theory. Linear compressibilities of α-NaNH 2 are calculated, and thus, the negative linear compressibility (–12 TPa –1 ) is found due to an increase in the ∠(N–Na–N) angle with increasing pressure. Based on the quantum topological analysis of the electron density, interatomic interactions are investigated. Changes in α-NaNH 2 band gaps under pressure are calculated using the hybrid functional.