Amorphous Bismuth: Structure-Property Relations and the Size of the Supercell

Abstract

ABSTRACTIt has been argued that for the simulation of amorphous materials, the larger the periodic supercell the better the representation. We contend that for certain properties there is a minimum supercell size above which one obtains a good representation of the topological and electronic collective properties of the material independent of the size. To show this contention we have chosen two periodic supercells of bismuth, one with 64 atoms and another with 216 atoms, which were amorphized using our undermelt-quench approach [1]. The originally crystalline structures were subjected to a heating-and-cooling process starting at an initial temperature of 300 K and linearly going up to 540 K, in 100 simulational steps, 4.5 K just below the melting temperature of bismuth (the undermelt section of the process) under normal conditions of pressure. Next, the sample was cooled down to 0K (the quench section of the process), in 225 simulational steps with the same absolute cooling rate as the heating process. Then the samples obtained were geometry-optimized to find the final metastable amorphous structures. These structures were analyzed by calculating their radial (pair) distribution functions, the plane angle distributions and the electron densities of states. Results will be presented that manifest that after proper normalization due to the difference in the number of atoms and the number of electron energy levels, the two structures are, for all practical purpose, the same, indicating that in this case, the size of the cell does not seem to play a major role in the properties determined.