title: First principles study of the optical contrast in phase change materials.
abstract: We study from first principles the optical properties of the phase change materials Ge(2)Sb(2)Te(5) (GST), GeTe and Sb(2)Te(3) in the crystalline phase and in realistic models of the amorphous phase generated by quenching from the melt in ab initio molecular dynamics simulations. The calculations reproduce the strong optical contrast between the crystalline and amorphous phases measured experimentally and exploited in optical data storage. It is demonstrated that the optical contrast is due to a change in the optical matrix elements across the phase change in all the compounds. It is concluded that the reduction of the optical matrix elements in the amorphous phases is due to angular disorder in p-bonding which dominates the amorphous network in agreement with previous proposals (Huang and Robertson 2010 Phys. Rev. B 81 081204) based on calculations on crystalline models.
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, 6900 Lugano, Switzerland.
authors.forename: S
authors.initials: S
authors.lastname: Caravati
authors.forename: M
authors.initials: M
authors.lastname: Bernasconi
authors.forename: M
authors.initials: M
authors.lastname: Parrinello
mesh_terms: D000965:Antimony / Q000737:chemistry*; D004583:Electrons; D005857:Germanium / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D055620:Optical Phenomena; D044367:Phase Transition; D015203:Reproducibility of Results; D013691:Tellurium / Q000737:chemistry*
chemical_list: D005857:Germanium; D000965:Antimony; D013691:Tellurium