Lattice dynamics, Raman and IR vibrations of stable Al/Si‐containing MAB phases: An ab initio and experimental study

To comprehensively understand the physical properties of the MAB phases, a systematic exploration into their lattice dynamics, Raman, and infrared vibrations is undertaken for 24 previously screened stable Al/Si‐containing MAB phases with six crystal structures using density functional theory, where Raman experiments on Cr2AlB2 and Mo2AlB2 as well as the previous work confirm the high accuracy of these calculations with an error 0.90) underscores the robust explanatory power of m−1/2 for the vibrational wavenumber.