Abstract:Herein, a comprehensive analysis of the change in the bandgap and Raman frequency of diamond under the uniaxial strain along the [100], [110] and [111] directions using first‐principles calculation is presented. The results demonstrate that the triple degenerate T2g mode splitting occurs spontaneously, owing to the strain‐induced symmetry breaking. Phonon splitting into two or three different modes demonstrates its anisotropy characteristics. The tensile softening and compressive stiffening of Raman frequencie… Show more
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