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Thermopower of the electron-doped manganese pnictide LaMnAsO

Upon chemical substitution of oxygen with fluor, LaMnAsO has been electron-doped in experiments, resulting in samples with remarkably high Seebeck coefficients of around -300$\mu VK^{-1}$ at room temperature and 3%… Click to show full abstract

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

Keywords: pnictide lamnaso; manganese pnictide; thermopower electron; electron; electron doped; doped manganese

Journal Title: Physical Review Materials
Year Published: 2019

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