Article (Scientific journals)
Thermoelectric properties of layered calcium cobaltite Ca3Co4O9 from hybrid functional first-principles calculations
Lemal, Sébastien; Varignon, Julien; Bilc, Daniel et al.
2017In Physical Review. B, 95, p. 075205
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Keywords :
thermoelectric; cobaltite; oxide; first-principles; DFT; Boltzmann; transport; eletronic
Abstract :
[en] Using a combination of first-principles calculations based on density functional theory and Boltzmann semiclassical transport theory, we compute and study the properties of pristine layered calcium cobaltite Ca3Co4O9. We model the system with the B1WC hybrid functional. Two supercells of increasing size which approximate the incommensurate crystallographic structure of the compound are studied and we determine their structural, magnetic, and electronic properties. It is found that the B1WC hybrid functional is appropriate to reproduce the structural, electronic, and magnetic properties, which are then extensively discussed. From the electronic band structure, the Seebeck (S) and electrical resistivity (ρ) tensors are computed using Boltzmann transport theory within the constant relaxation-time approximation. The differences between the diagonal components are detailed and reveal a strong in-plane anisotropy of the properties. The qualitative behavior of the averaged in-plane properties, S // and ρ//, is consistent with the measurements reported in the literature. Our calculation clarifies and provides a broad picture of the evolution of the thermoelectric properties with both carrier density and temperature, and suggests that the change in S// and ρ// around 100 K is not necessarily related to the magnetic transitions occurring around 100 K.
Research center :
Physique Théorique des Matériaux, Q-MAT, UR-CESAM
Disciplines :
Physics
Author, co-author :
Lemal, Sébastien ;  Université de Liège > Département de physique > Physique théorique des matériaux
Varignon, Julien ;  Université de Liège > Département de physique > Physique théorique des matériaux
Bilc, Daniel ;  Université de Liège > Département de physique > Physique théorique des matériaux
Ghosez, Philippe  ;  Université de Liège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
Thermoelectric properties of layered calcium cobaltite Ca3Co4O9 from hybrid functional first-principles calculations
Publication date :
09 February 2017
Journal title :
Physical Review. B
ISSN :
2469-9950
eISSN :
2469-9969
Publisher :
American Physical Society
Volume :
95
Pages :
075205
Peer reviewed :
Peer Reviewed verified by ORBi
Tags :
Tier-1 supercomputer
CÉCI : Consortium des Équipements de Calcul Intensif
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]
Romanian National Authority for Scientific Research and Innovation
Tier-1
CÉCI - Consortium des Équipements de Calcul Intensif [BE]
Available on ORBi :
since 09 February 2017

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