Optical properties of water at high temperature

French, Martin; Redmer, Ronald
April 2011
Physics of Plasmas;Apr2011, Vol. 18 Issue 4, p043301
Academic Journal
We calculate optical properties of water along the principal Hugoniot curve from ambient conditions up to temperatures of 130 000 K with density functional theory (DFT) and the Kubo-Greenwood formula. The effect of the exchange correlation functional is examined by comparing the generalized gradient approximation with a hybrid functional that contains Fock exchange. We find noticeable but moderate differences between the respective results which decrease rapidly above 80 000 K. The reflectivity along the principal Hugoniot is calculated and a good qualitative but fair quantitative agreement with available experimental data is found. Our results are of general relevance for calculations of optical properties with DFT at zero and elevated temperature.


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