title: Spin crossover in ferropericlase from first-principles molecular dynamics.
abstract: Ferropericlase, (Mg,Fe)O, is the second-most abundant mineral of Earth's lower mantle. With increasing pressure, the Fe ions in the material begin to collapse from a magnetic to nonmagnetic spin state. We present a finite-temperature first-principles phase diagram of this spin crossover, finding a broad pressure range with coexisting magnetic and nonmagnetic ions due to favorable enthalpy of mixing of the two. Furthermore, we find the electrical conductivity of the mineral to reach semimetallic values inside Earth.
authors.affiliation: Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom.
authors.forename: E
authors.initials: E
authors.lastname: Holmström
authors.affiliation: Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom.
authors.forename: L
authors.initials: L
authors.lastname: Stixrude