Shedding Light on Cuprorivaite, the Egyptian Blue Pigment: Joining Neutrons and Photons for a Computational Spectroscopy Study

The unique properties of Egyptian blue, a cuprorivaite pigment, were herein studied through holistic computational and experimental approach. A reliable model the crystal was obtained periodic density functional theory calculations, allowing for elucidation its lattice dynamics, including assessment structural, electronic, vibrational properties. From this model, sound assignment inelastic neutron scattering spectrum obtained, along with estimated values heat capacity Debye temperature, band-gap values, magnetic crystal. Inelastic diffuse reflectance infrared Fourier transform spectroscopies provided enlightenment on chemical surfaces pigment blue─which missing hitherto is critical potential applications such as those involving host–matrix interactions or requiring surface derivatization─while confirming simulation results. On that account, it found intensity dangling νSiOd mode ca. 8–13% total νSiO modes. Moreover, regarding electronic properties, band structure confirmed CaCuSi4O10 direct semiconductor, valence maximum conduction minimum located at Γ-point, in both alpha (spin-up) beta (spin-down) bands.