Metal-insulator and magnetic collapse transitions in FeO at high pressure: predictions of the LDA+U method

Abstract

The accuracy of LDA + U total energies is tested by predicting the high pressure behavior of rocksalt-structured FeO, including metal-insulator and magnetic transitions, equation of state, and lattice strain, as functions of the Coulomb repulsion U. For U = 4.6 eV, 6.0 eV and 8.0 eV, two self-consistent solutions, one with rhombohedral and one with monoclinic electronic symmetry, are found, and for U = 4.6 eV the monoclinic solution becomes more stable than the rhombohedral solution at 100 GPa, leading to an insulator-metal transition. With increasing U, metallization occurs at higher pressures. Despite the insulator-metal transition, the high-spin magnetic state persists to pressures greater than 300 GPa for U > 0. The LDA + U method also gives improved agreement with experiments for ground state properties as compared to LDA and GGA methods.