Spin-state crossover and hyperfine interactions of ferric iron in MgSiO${}_3$ perovskite

Han Hsu, Peter Blaha, Matteo Cococcioni +1

Using density functional theory plus Hubbard $U$ calculations, we show that the ground state of (Mg,Fe)(Si,Fe)O${}_3$ perovskite, a major mineral phase in the Earth's lower mantle, h…