First-principles study of electric field effects on the structure, decomposition mechanism, and stability of crystalline lead styphnate.

The electric field effects on the structure, decomposition mechanism, and stability of crystalline lead styphnate have been studied using density functional theory. The results indicate that the influence of external electric field on the crystal structure is anisotropic. The electric field effects on the distance of the Pb-O ionic interactions are stronger than those on the covalent interactions. However, the changes of most structural parameters are not monotonically dependent on the increased electric field. This reveals that lead styphnate can undergo a phase transition upon the external electric field. When the applied field is increased to 0.003 a.u., the effective band gap and total density of states vary evidently. And the Franz-Keldysh effect yields larger influence on the band gap than the structural change induced by external electric field. Furthermore, lead styphnate has different initial decomposition reactions in the presence and absence of the electric field. Finally, we find that its sensitivity becomes more and more sensitive with the increasing electric field.