Vibrational Raman modes of alamosite (PbSiO3): Combining density functional theory calculations and in situ temperature experiments

Abstract

Raman vibrational modes, temperature wavenumber coefficients, and isobaric-mode Grüneisen parameters of the monoclinic alamosite (PbSiO3) have been pioneeringly characterized by combining density functional theory calculation and in situ unpolarized Raman measurements. No structural phase transition was observed, corroborating the thermal stability of the monoclinic phase until 1000 K.