Fig. 2: The schematic diagram of dynamic matrix patching method and the resulting phonon DOS.
From: First principles calculations of carrier dynamics of screw dislocation
a The four main situations for the determination of the corresponding dij; the purple dashed circle, green and orange and dashed box mark the region of R1 (dislocation core), R2, and R3 respectively; in case 3, the blue dashed arrows indicate the shift of two atoms from the big dislocation supercell to the corresponding positions in the bulk supercell. b The comparison of phonon DOS between bulk GaN and the GaN dislocation supercell with the vertical ordinate rescaled.
