Electronic structure of solid FeO at high pressures by quantum Monte Carlo methods

Abstract We determine equation of state of stoichiometric FeO by employing the diffusion Monte Carlo method. The fermionic nodes of the many-body wave function are fixed by a single Slater determinant of one-particle orbitals extracted from spin-unrestricted Kohn–Sham equations utilizing a hybrid exchange-correlation functional. The calculated ambient pressure properties agree very well with available experimental data. At approximately 65 GPa, the atomic lattice is found to change from the rocksalt B1 to the NiAs-type inverse B8 structure.