title: Ab initio lattice dynamics and thermochemistry of layered bismuth telluride (Bi2Te3).
abstract: We present density-functional theory calculations of the lattice dynamics of bismuth telluride, yielding force constants, mean-square displacements and partial densities of phonon states which corroborate and complement previous nuclear inelastic scattering experiments. From these data, we derive an element- and energy-resolved view of the vibrational anharmonicity, quantified by the macroscopic Grüneisen parameter γ which results in 1.56. Finally, we calculate thermochemical properties in the quasiharmonic approximation, especially the heat capacity at constant pressure and the enthalpy of formation for bismuth telluride; the latter arrives at ΔHf (Bi2Te3)  =  -102 kJ mol(-1) at 298 K.
authors.affiliation: Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany.
authors.forename: Alexander F
authors.initials: AF
authors.lastname: Zurhelle
authors.forename: Volker L
authors.initials: VL
authors.lastname: Deringer
authors.forename: Ralf P
authors.initials: RP
authors.lastname: Stoffel
authors.forename: Richard
authors.initials: R
authors.lastname: Dronskowski