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Abstract
Cubic cuprous oxide, Cu_{2}O, is characterized by a peculiar structural response to temperature: it shows a relatively large negative thermal expansion below 250 K, then followed by a positive thermal expansion at higher temperatures. The two branches of its thermal expansion (negative and positive) are almost perfectly symmetric at low temperatures, with the minimum of its lattice parameter at about 250 K and with the lattice parameter at 500 K almost coinciding with that at 0 K. We perform latticedynamical quantummechanical calculations to investigate the thermal expansion of Cu_{2}O. Phonon modespecific Grüneisen parameters are computed, which allows us to identify different spectral regions of atomic vibrations responsible for the two distinct regimes of thermal expansion. Two different computational approaches are explored, their results compared, and their numerical aspects critically assessed: a wellestablished method based on the quasiharmonic approximation, where harmonic frequencies are computed at different lattice volumes, and an alternative approach, where quadratic and cubic interatomic forceconstants are computed at a single volume. The latter scheme has only recently become computationally feasible in the context of lattice thermal conductivity simulations. When proper numerical parameters are used (phonon sampling, tolerances, etc.), the two approaches are here shown to provide a very consistent description, yet at a rather different computational cost. All of the experimentally observed features of the complex thermal expansion of Cu_{2}O are correctly reproduced up to 500 K, with a slight overall underestimation of the volume contraction.
Original language  English 

Article number  184109 
Journal  Journal of Chemical Physics 
Volume  151 
Issue number  18 
DOIs  
Publication status  Published  14 Nov 2019 
MoE publication type  A1 Journal articlerefereed 
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 1 Finished

Closing the Loop for Highaddedvalue Materials
01/04/2016 → 31/08/2019
Project: Academy of Finland: Strategic research funding