Raman and infrared spectra of minerals from ab initio molecular dynamics simulations: The spodumene crystal

Ab initio molecular dynamics simulations with the Car–Parrinello method have been performed on the spodumene crystal at standard conditions and high pressure. Starting from the computed trajectories, accurate Raman and infrared spectra have been obtained and compared with available experimental measurements in the low and high pressure phases. The structural and spectroscopic changes due to the pressure effects are discussed.