Prediction of a potential high-pressure structure of FeSiO3

We predict a candidate high-temperature, high-pressure structure of FeSiO₃ with space-group symmetry Cmmm by applying an evolutionary algorithm within density functional theory (DFT)+U that we call post-perovskite II (PPv-II). An exhaustive search found no other competitive candidate structures with A_BO3 composition. We compared the x-ray diffraction pattern of FeSiO₃ PPv-II with experimental results of the recently reported "H phase" of (Fe,Mg)SiO₃. The intensities and positions of two main x-ray diffraction peaks of PPv-II FeSiO₃ compare well with those of the H phase. We also calculated the static equation of state, the enthalpy, and the bulk modulus of the PPv-II phase and compared it with those of the perovskite (Pv) and post-perovskite (PPv) phases of FeSiO₃. According to the static DFT+U computations, the PPv-II phase of FeSiO₃ is less stable than the Pv and PPv phases under lower mantle pressure conditions at T =0 K and has a higher volume. PPv-II may be entropically stabilized, and may be a stable phase in Earth's lower mantle, coexisting with -PbO2 (columbite-structure) silica and perovskite, or with magnesiowustite and/or ferropericlase, depending on the bulk composition.