Role of pressure on electronic, magnetic and structural properties at iron’s Curie temperature: a DFT + DMFT study

Abstract

Abstract We use the combination of density functional theory and dynamical mean-field theory to compute the Curie temperature of the iron body-centered cubic α phase and probe its pressure dependence. Our calculations reveal that T C shows a decrease which is very weak over a domain of pressures that is much larger than the stability domain of the α phase. This is consistent with the experimental results. We highlight the importance of the Hund’s coupling J not 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.