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Author:

Zhang, F. P. (Zhang, F. P..) | Lu, Q. M. (Lu, Q. M..) | Zhang, X. (Zhang, X..) | Zhang, J. X. (Zhang, J. X..)

Indexed by:

EI Scopus SCIE

Abstract:

The electrical transport coefficients of anti-ferromagnetic CaMnO3 have been investigated by density functional theory calculation within generalized gradient approximation. The calculated transport coefficients exhibit the anisotropic nature, in agreement with its electronic states. The transport property results reveal the stronger carrier transport along the O1-Mn-O1 plane within the O-Mn-O octahedron, indicating that the Mnd and O1p orbitals are mainly responsible for electrical transport. The maximum power factor values as a function of relaxation time reach 8.4 x 10(23) Wm(-1) K-2 s(-1), 7.9 x 10(23)Wm(-1) K-2 s(-1) and 4.9 x 10(23) Wm(-1) K-2 s(-1) within c, a and b direction, respectively. The dimensionless figure of merit ZTxx, ZTyy as well as ZTzz is estimated with 128, 0.8 and 137 at 1000 K, respectively. (C) 2013 Elsevier Ltd. All rights reserved.

Keyword:

Transport property Density functional theory Thermoelectric CaMnO3

Author Community:

  • [ 1 ] [Zhang, F. P.]Beijing Univ Technol, Coll Mat Sci & Engn, Natl Key Lab Adv Funct Mat, Chinese Minist Educ, Beijing 100124, Peoples R China
  • [ 2 ] [Lu, Q. M.]Beijing Univ Technol, Coll Mat Sci & Engn, Natl Key Lab Adv Funct Mat, Chinese Minist Educ, Beijing 100124, Peoples R China
  • [ 3 ] [Zhang, X.]Beijing Univ Technol, Coll Mat Sci & Engn, Natl Key Lab Adv Funct Mat, Chinese Minist Educ, Beijing 100124, Peoples R China
  • [ 4 ] [Zhang, J. X.]Beijing Univ Technol, Coll Mat Sci & Engn, Natl Key Lab Adv Funct Mat, Chinese Minist Educ, Beijing 100124, Peoples R China
  • [ 5 ] [Zhang, F. P.]Henan Univ Urban Construct, Inst Appl Sci, Luoyang 467036, Henan, Peoples R China

Reprint Author's Address:

  • [Zhang, F. P.]Beijing Univ Technol, Coll Mat Sci & Engn, Natl Key Lab Adv Funct Mat, Chinese Minist Educ, Beijing 100124, Peoples R China

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Source :

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

ISSN: 0022-3697

Year: 2013

Issue: 12

Volume: 74

Page: 1859-1864

4 . 0 0 0

JCR@2022

ESI Discipline: PHYSICS;

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 34

SCOPUS Cited Count: 46

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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