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BILBAO CRYSTALLOGRAPHIC SERVER; TOTAL-ENERGY CALCULATIONS; BAND
REPRESENTATIONS; EDGE STATES; SYMMETRY; CLASSIFICATIONMaterials Science; Physics;
Abstract:
By means of group theory, topological quantum chemistry, first-principles, and Monte Carlo calculations, we analyze the topology of the 2D buckled honeycomb lattice phonon spectra. Taking the pure crystal structure as an input, we show that eleven distinct phases are possible, five of which necessarily have nontrivial topology according to topological quantum chemistry. Another four of them are also identified as topological using Wilson loops in an analytical model that includes all the symmetry allowed force constants up to third-nearest neighbors, making a total of nine topological phases. We then compute the ab initio phonon spectra for the two-dimensional crystals of Si, Ge, P, As, and Sb in this structure and construct its phase diagram. Despite the large proportion of topological phases found in the analytical model, all of the crystals lie in a trivial phase. By analyzing the force constants space using Monte Carlo calculations, we elucidate why topological phonon phases are physically difficult to realize in real materials with this crystal structure.
