https://nova.newcastle.edu.au/vital/access/ /manager/Index en-au 5 https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:19411 Sat 24 Mar 2018 07:52:06 AEDT ]]> https://nova.newcastle.edu.au/vital/access/ /manager/Repository/uon:48659 3 (M = Ti – Cu) perovskites using accurate first-principles calculations. The electronic structure across this series of perovskites varies from a semiconductor/insulator to a ferromagnetic and ultimately metallic character, and this leads to a change in the intrinsic stability of the perovskite lattices of more than 700 kJ mol^–1. However, these intrinsic trends are disrupted significantly when explicit thermochemical corrections, relevant to high-temperature applications, are included in reduction free energies. The key factor in this respect is the temperature-dependent entropic contribution, which is distinct for each perovskite. We demonstrate that this is a reflection of the unique instabilities of each perovskite structure at high temperatures.]]> Fri 24 Mar 2023 16:12:09 AEDT ]]>