Thermopower of the electron-doped manganese pnictide LaMnAsO

Manuel Zingl, Gernot J. Kraberger, Markus Aichhorn

Research output: Contribution to journalReview articleResearchpeer-review

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 languageEnglish
Article number075404
Number of pages7
JournalPhysical Review Materials
Volume3
Issue number7
DOIs
Publication statusPublished - 24 Jul 2019

Fingerprint

Group 5A compounds
Seebeck coefficient
Thermoelectric power
Seebeck effect
Manganese
Discrete Fourier transforms
manganese
Doping (additives)
Mean field theory
Electrons
Band structure
Density functional theory
electrons
Substitution reactions
asymmetry
substitutes
Oxygen
density functional theory
room temperature
oxygen

Fields of Expertise

  • Advanced Materials Science

Treatment code (Nähere Zuordnung)

  • Basic - Fundamental (Grundlagenforschung)
  • Theoretical

Cooperations

  • NAWI Graz

Cite this

Thermopower of the electron-doped manganese pnictide LaMnAsO. / Zingl, Manuel; Kraberger, Gernot J.; Aichhorn, Markus.

In: Physical Review Materials, Vol. 3, No. 7, 075404 , 24.07.2019.

Research output: Contribution to journalReview articleResearchpeer-review

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AB - 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

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