Projects per year
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 μVK−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
Original language | English |
---|---|
Article number | 075404 |
Number of pages | 7 |
Journal | Physical Review Materials |
Volume | 3 |
Issue number | 7 |
DOIs | |
Publication status | Published - 24 Jul 2019 |
Fields of Expertise
- Advanced Materials Science
Treatment code (Nähere Zuordnung)
- Basic - Fundamental (Grundlagenforschung)
- Theoretical
Cooperations
- NAWI Graz
Fingerprint
Dive into the research topics of 'Thermopower of the electron-doped manganese pnictide LaMnAsO'. Together they form a unique fingerprint.Projects
- 2 Finished
-
FWF - TOPOMAT - Topological states of matter from first principles
1/11/14 → 31/10/22
Project: Research project
-
FWF - Thermangas - Thermoelectricity in Manganese Arsenides
1/04/14 → 31/03/17
Project: Research project