Variations of Interatomic Force Constants in the Topological Phonon Phase Transition of AlGaN

Abstract: The topological effects of phonons have been extensively studied in various materials, particularly in the wide-bandgap semiconductor GaN, which has the potential to improve heat dissipation in power electronics due to its intrinsic, topologically-protected, non-dissipative phonon surface states. Nevertheless, the phase transition of the Weyl phonons in nitrides and their composite alloys has yet to be elucidated. To unveil the microscale origin, topological phonon properties in AlGaN alloys are investigated using the virtual crystal approximation (VCA) and special quasi-random structure (SQS) approaches in this work. It is found that phase transitions in Weyl phonons are evidently present in AlGaN alloys and nitride single crystals. Under strain states, both GaN and AlN show a more prominent phase transition of Weyl phonons when subjected to biaxial compressive and uniaxial tensile strains. And it has been observed that the zz components in the self-term and the transverse 1NN force constants (FCs) are the most influential during the phase transition. The nonlinear Weyl phonon transition in AlGaN alloys, as modeled by the VCA, is reflected in the normalized self-term and first-nearest-neighbor (1NN) FCs, which vary in a nonlinear fashion with an increasing magnitude. This nonlinear phenomenon is also confirmed in the SQS modeling, where the unfolded phonon dispersions are consistent with those in the VCA modeling. With increased branches, hundreds of Weyl phonons are present accompanied by significant disorders in normalized FCs, which mainly occur for N atoms in self-terms and for all components in normalized 1NN FCs.