Martin French

Apr 13, 2023 | link.aps.org | Martin French |Universität Rostock |Institut für Physik |Mandy Bethkenhagen

Abstract We calculate reflectivities of dynamically compressed water, water-ethanol mixtures, and ammonia at infrared and optical wavelengths with density functional theory and molecular dynamics simulations. The influence of the exchange-correlation functional on the results is examined in detail. Our findings indicate that the consistent use of the HSE hybrid functional reproduces experimental results much better than the commonly used PBE functional.

Feb 27, 2023 | link.aps.org | Uwe Kleinschmidt |Universität Rostock |Institut für Physik |Martin French

Abstract We use ab initio simulations based on density functional theory to calculate the electrical and thermal conductivity of solid iron in face-centered cubic and hexagonal phases at high pressures and temperatures up to Earth's core conditions. Both our electrical and thermal conductivities increase systematically with density and reasonably follow the Wiedemann-Franz law, in particular at low temperatures.