Abstract
Structural and electronic properties of Sr ( N 3)2 under pressure up to 120 GPa are studied by means of SIESTA calculation. The pressure–angle as well as the cell parameters relation respect to pressure is employed to study the structural changes under pressure. The obtained N–N bond length at zero pressure is in agreement with the other works. The energy band gap takes on the trend of decreasing below 20 GPa and this trend could result in the reduction of the stability for Sr ( N 3)2 crystal, but at 30 GPa it increases suddenly. And polymorphic transformation is observed. The ionic configuration for Sr ( N 3)2 in the fundamental state is estimated to be Sr +1.200 N -0.200. The charge density of N atom is more sensitive to pressure variation than that of Sr atom.
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