FeO at Earth’s core conditions described by a standard density functional by Renata Wentzcovitch
What is it about?
FeO is a compound of great interest in condensed matter physics and geophysics. It has complex and subtle structural, magnetic, and electronic transitions. It has been challenging for theoretical/computational methods to address such property changes in a prototypical, strongly correlated material such as FeO. This paper shows that the fundamental properties of FeO can be described successfully at high pressures and temperatures by a standard density-functional-based method once its dynamic complexity and electronic excitations are addressed simultaneously.
Why is it important?
This work establishes the theoretical framework to predict the properties of iron alloys at the extreme thermodynamic conditions of the Earth’s core, an enigmatic planet region. This framework should be a starting point for investigating the properties of other alleged strongly correlated materials at more normal thermodynamic conditions.
Several theoretical/computational methods needed to be developed to address diverse challenges before a full-scale simulation of this complex material could be performed successfully under such extreme pressure and temperature conditions. The authors used a novel combination of approaches and methods developed in-house to perform these simulations. – Renata Wentzcovitch