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作者:

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

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EI Scopus SCIE

摘要:

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.

关键词:

Transport property Density functional theory Thermoelectric CaMnO3

作者机构:

  • [ 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

通讯作者信息:

  • [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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来源 :

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

ISSN: 0022-3697

年份: 2013

期: 12

卷: 74

页码: 1859-1864

4 . 0 0 0

JCR@2022

ESI学科: PHYSICS;

JCR分区:2

中科院分区:3

被引次数:

WoS核心集被引频次: 34

SCOPUS被引频次: 45

ESI高被引论文在榜: 0 展开所有

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