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Updated: Aug 29, 2025
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Role of pressure on electronic, magnetic and structural properties at iron's Curie temperature: a DFT + DMFT study
Abstract:
We use the combination of density functional theory and dynamical mean-field theory to compute the Curie temperature of the iron body-centered cubicαphase and probe its pressure dependence. Our calculations reveal thatTCshows a decrease which is very weak over a domain of pressures that is much larger than the stability domain of theαphase. This is consistent with the experimental results. We highlight the importance of the Hund's couplingJnot only on the electronic and magnetic properties but also on the structural properties. Lastly, we analyze the electronic and magnetic properties under pressure and discuss the evolution of magnetic moments in both phases in relation to the change of Curie temperature.
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