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Corsini, Niccolo R. C.; Greco, Andrea; Hine, Nicholas; Molteni, Carla; Haynes, Peter D. (2013)
Publisher: American Institute of Physics
Languages: English
Types: Article
Subjects: QD
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to benatural and efficient for the ab initio calculation of finite systems underhydrostatic pressure. Based on a definition of the system volume as that enclosed within anelectronic density isosurface [M. Cococcioni, F. Mauri,G. Ceder, and N. Marzari, Phys. Rev. Lett.94, 145501 (2005)], it supports bothgeometry optimizations and molecular dynamics simulations. We introduce an approach for calibratingthe parameters defining the volume in the context of geometry optimizations and discuss theirsignificance. Results in good agreement with simulations using explicit solvents are obtained, validating ourapproach. Size-dependent pressure-induced structural transformations andvariations in the energy gap of hydrogenated silicon nanocrystals areinvestigated, including one comparable in size to recent experiments. A detailed analysis of thepolyamorphic transformationsreveals three types of amorphous structures and theirpersistence on depressurization is assessed.\ud
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