LDA+Usc calculations of phase relations in FeO

Abstract

Using the LDA+${\text{U}}_{\text{sc}}$ method, we present calculations phase relations of iron monoxides involving five polytypes in multiple spin-state configurations. The Hubbard parameter $U$ is determined self-consistently simultaneously with the occupation matrix and structures at arbitrary pressures. The Hubbard parameter strongly depends on pressure, structure, and spin state. Comparison with experimental structural data indicates the LDA+${\text{U}}_{\text{sc}}$ can predict structure, compression curves, phase relations, and transition pressures very well for the insulating B1 and iB8 states. However, it requires additional calculations using the Mermin functional that includes the electronic entropic contribution to the free energy to obtain an nB8 metallic state and a consistent iB8 to nB8 insulator-to-metal transition pressure.

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• Orbital-resolved DFT+U for molecules and solids
• Pivotal Role of Intersite Hubbard Interactions in Fe-doped $\alpha$-MnO${}_2$
• Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials
• PBE-GGA Predicts the B8$\leftrightarrow$B2 Phase Boundary of FeO at Earth's Core Conditions
• Phase transitions and spin-state of iron in FeO at the conditions of Earth's deep interior
• Thermodynamics of spin crossover in ferropericlase: an improved LDA+$U_{sc}$ calculation
• Intermediate spin state and the B1-B2 transition in ferropericlase at tera-Pascal pressures
• Two state model for critical points and the negative slope of the melting-curve
• Unconventional iron-magnesium compounds at terapascal pressures
• Structure and motifs of iron oxides from 1 to 3 TPa