Inverse versus Normal NiAs Structure as High-Pressure Phase of FeO and MnO

Abstract

The high-pressure phases of FeO and MnO were studied by the first principles calculations. The present theoretical study predicts that the high-pressure phase of MnO is a metallic normal B8 structure (nB8), while that of FeO should take the inverse B8 structure (iB8). The novel feature of the unique high-pressure phase of stoichiometric FeO is that the system should be a band insulator in the ordered antiferromagnetic (AF) state and that the existence of a band gap leads to special stability of the phase. The observed metallicity of the high-pressure and high-temperature phase of FeO may be caused by the loss of AF order and also by the itinerant carriers created by non-stoichiometry. Analysis of x-ray diffraction experiments provides a further support to the present theoretical prediction for both FeO and MnO. Strong stability of the high-pressure phase of FeO will imply possible important roles in Earth's core.

arXiv comment7 pages, 3 figures and 1 table; submitted to "Nature"

References in corpus (1)

• Mott Transition in Degenerate Hubbard Models: Application to Doped Fullerenes

Cited by in corpus (11)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methods
• Quantum Monte Carlo calculations of structural properties of FeO under pressure
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Two pressure-induced transitions in TiOCl: Mott insulator to anisotropic metal
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• LDA+Usc calculations of phase relations in FeO
• Critical role of electronic correlations in determining crystal structure of transition metal compounds
• PBE-GGA Predicts the B8$\leftrightarrow$B2 Phase Boundary of FeO at Earth's Core Conditions
• Structural (B1 to B8) Phase Transition in MnO under Pressure: Comparison of All-electron and Pseudopotential Approaches
• Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O