2019/07/09 by Manuel Zingl, Gernot J. Kraberger, Markus Aichhorn
Materials Science · Physics and Astronomy · #Asymmetry #Condensed matter physics #Density functional theory #Doping #Electron #Electronic structure #Iron-based superconductors research #Magnetic and transport properties of perovskites and related materials #Materials science #Physics #Pnictogen #Quantum mechanics #Rare-earth and actinide compounds #Seebeck coefficient #Superconductivity #Thermodynamics #Thermoelectric effect #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevmaterials.3.075404
published as Phys. Rev. Materials 3, 075404 (2019) · 8 pages, 5 figures
arxiv created 2019/07/09 · openalex publication_date 2019/07/24 · arxiv updated 2019/07/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Upon chemical substitution of oxygen with fluor, LaMnAsO has been electron-doped in experiments, resulting in samples with remarkably high Seebeck coefficients of around \ensuremath-300 \ensuremathμVK^\ensuremath-1 at room temperature and 3% doping. Within the framework of density functional theory plus dynamical mean-field theory (DFT + DFMT) we not only are able to reproduce these experimental observations, but also can 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 the emergence of an incoherent spectral weight under doping and a strong renormalization of the unoccupied states. This is only possible in correlated systems and cannot be explained by DFT-based band structure calculations.