Structural Simplicity as a Restraint on the Structure of Amorphous Silicon

Matthew Cliffe, AP Bartók, Rachel Kerber, Clare Grey, Gabor Csanyi & AL Goodwin
Understanding the structural origins of the properties of amorphous materials remains one of the most important challenges in structural science. In this study we demonstrate that local ‘structural simplicity’, embodied by the degree to which atomic environments within a material are similar to each other, is powerful concept for rationalising the structure of canonical amorphous material amorphous silicon (a-Si). We show, by restraining a reverse Monte Carlo refinement against pair distribution function (PDF) data to...

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