Structural And Dynamical Properties Of H₂S Under High Pressure: Ab Initio Molecular Dynamics Studies

Ab initio simulation can be used to study precisely the electronic structure, phonon structure and the electron-phonon interaction in a crystal under extreme conditions such as high pressures. It can offer abundant physical information and explanation to the high pressure researches.Solid hydrogen sulfide has a very complex phase diagram at high pressure and has been attracted considerable attention recently. It is a very good system to study the behavior of hydrogen bonding, proton disorder, and molecular dissociation in high pressure science.A recent X-ray diffraction experiment discovered the low temperature high pressure phases of H2S and showed them very different with those at ambient temperature condition. However, because of the lack of information of hydrogen atoms, ab initio simulation study is necessary. So we try to uncover the nature of phase III, phase III'and phase IV'of H2S molecular crystal with ab initio molecular dynamics in this paper.In this paper, using constant pressure molecular dynamics which is based on density functional theory and plane wave pseudopotentials methods, we have investigated solid H2S in the range of 0