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Research Highlight: FeO at Earth's core conditions described by a standard density functional

on July 5, 2023

Press Highlights

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


Research Highlight: Iron Is at the Core of This Earth Science Debate

on March 20, 2023

A new study investigates iron’s form at the planet’s interior. The findings have repercussions for understanding the inner core’s structure.

Y. Sun, M. I. Mendelev, F. Zhang, Z. Liu, B. Da, C.-Z Wang, R. M. Wentzcovitch, and K.-M. Ho. Geophys. Res. Lett. (2023). https://doi.org/10.1029/2022GL102447

Press Highlights

Iron Is at the Core of This Earth Science Debate by Aaron Sidder, EOS

Earth’s inner core is dominated by iron, which can exist as a solid material in more than one crystallographic form. (This quality allows iron to combine with other elements to form alloys.) Iron’s most stable form at room temperature is the body-centered cubic (bcc) structure. At extremely high pressures, it is stable in its hexagonal close-packed (hcp) phase. Of considerable debate, however, is iron’s structure at the center of Earth. In a new study, Sun et al. get one step closer to an answer.

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