State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing, 100081, China.
J Mol Model. 2014 Jan;20(1):2072. doi: 10.1007/s00894-014-2072-4. Epub 2014 Jan 28.
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.
采用密度泛函理论研究了电场对结晶雷酸铅结构、分解机理和稳定性的影响。结果表明，外电场对晶体结构的影响具有各向异性。电场对 Pb-O 离子相互作用的距离影响大于对共价相互作用的影响。然而，大多数结构参数的变化并不随电场的增加而单调变化。这表明雷酸铅在外电场作用下可能发生相变。当施加的场增加到 0.003 a.u.时，有效能带隙和总态密度明显变化。弗朗兹-克尔德什效应对带隙的影响大于外电场引起的结构变化。此外，雷酸铅在有电场和无电场存在的情况下具有不同的初始分解反应。最后，我们发现随着电场的增加，其敏感度变得越来越敏感。
