Incorporating finite temperature into materials by design for nonstoichiometric complex functional oxides

Enabled by dramatic advancements in computational capabilities and the tightening integration of theory and experiment, materials by design is rapidly becoming a leading paradigm in materials science. However, to most effectively accelerate the pace of materials design and discovery, first-principles calculations must move closer to experimental reality by taking into account the finite temperature effects corresponding to typical growth and/or operating conditions. Our work aims to develop capabilities to incorporate these finite temperature effects, which include atomic and magnetic disorder as well as the temperature dependence of the free energies of solids, into modern materials by design. Please click Additional Files below to see the full abstract