Thermopower of the electron-doped manganese pnictide LaMnAsO

摘要: Upon chemical substitution of oxygen with fluor, LaMnAsO has been electron-doped in experiments, resulting samples remarkably high Seebeck coefficients around $\ensuremath{-}300$ $\ensuremath{\mu}\mathrm{V}{\mathrm{K}}^{\ensuremath{-}1}$ at room temperature and 3% doping. Within the framework density functional theory plus dynamical mean-field (DFT + DFMT) we not only are able to reproduce these experimental observations, but also can provide a thorough investigation underlying mechanisms. By considering electronic correlations half-filled Mn-$3d$ shells, trace coefficient back an asymmetry spectral function, which is due emergence incoherent weight under doping strong renormalization unoccupied states. This possible correlated systems cannot be explained by DFT-based band structure calculations.