Thermopower of the electron-doped manganese pnictide LaMnAsO

Manuel Zingl, Gernot J. Kraberger, Markus Aichhorn

Publikation: Beitrag in einer FachzeitschriftReview eines Fachbereichs (Review article)ForschungBegutachtung

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
Originalspracheenglisch
Aufsatznummer075404
Seitenumfang7
FachzeitschriftPhysical Review Materials
Jahrgang3
Ausgabenummer7
DOIs
PublikationsstatusVeröffentlicht - 24 Jul 2019

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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

Kooperationen

  • NAWI Graz

Dies zitieren

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

in: Physical Review Materials, Jahrgang 3, Nr. 7, 075404 , 24.07.2019.

Publikation: Beitrag in einer FachzeitschriftReview eines Fachbereichs (Review article)ForschungBegutachtung

Zingl, Manuel ; Kraberger, Gernot J. ; Aichhorn, Markus. / Thermopower of the electron-doped manganese pnictide LaMnAsO. in: Physical Review Materials. 2019 ; Jahrgang 3, Nr. 7.
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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",
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Y1 - 2019/7/24

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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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JO - Physical Review Materials

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