Magnetic properties of FeO: a DFT+DMFT study

The magnetic properties of the transition metal oxide FeO greatly effect its equation of state and elasticity, and thus have been of great interest [1-3]. But FeO is not treated well by density functional theory which makes it a metal, instead of an insulator at low pressures. Employing the newly developed method of the density functional theory plus dynamical mean field theory, the magnetic properties of FeO within a wide range of pressure and temperature are investigated. Relative to density functional theory, the local correlations of the Fe d-electrons is exactly included in the new method in a fully self-consistent way. Adopting the hybridization expansion continuous time quantum Monte Carlo method as the impurity solver, the ab initio calculated impurity magnetic susceptibility is inserted in the Bethe-Salpeter equation, to derive the bulk magnetic susceptibility. By exploring the antiferromagnetic ordering and the Neel temperature as a function of pressure and temperature, the magnetic phase diagram of FeO is plotted. Our preliminary results indicate $T_{N}=203.091K$ at V=540 $b.a.u.^{3}$ and $T_{N}=223.345K$ at V=520 $b.a.u.^{3}$. \\[4pt] [1] J. Badro et al, PRL, 83, 4101(1999). [2] M.P. Pasternak et al, PRL, 79, 5046 (1997). [3] A. Mattinla et al, PRL, 98, 196404(2007).