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.