Assignment of Raman-active vibrational modes of tetragonal mackinawite: Raman investigations and ab initio calculations

Abstract

We report on the first assignment of the Raman-active vibrational modes of mackinawite using Density Functional Perturbation Theory and direct methods with BLYP + dispersion correction. Based on experimental data and calculation results, the Raman bands were assigned as 236 cm⁻¹ (B_1g), 256 cm⁻¹ (E_g), 376 cm⁻¹ (A_1g) and 395 cm⁻¹ (E_g).