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作者:

Zhang, F. P. (Zhang, F. P..) | Zhang, X. (Zhang, X..) | Lu, Q. M. (Lu, Q. M..) | Zhang, J. X. (Zhang, J. X..) | Liu, Y. Q. (Liu, Y. Q..) | Fan, R. F. (Fan, R. F..) | Zhang, G. Z. (Zhang, G. Z..)

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EI Scopus SCIE

摘要:

The electronic properties of Sr doped CaMnO3 are studied using the first principle density functional theory calculation based on a plane wave basis and pseudopotentials. The thermoelectric properties are analyzed on the basis of electronic properties. The band structure results show that the doped system undergoes a semiconductor-to-conductor transition and the bands near Fermi level experience a significant distortion; the density of states results show that the density of states near Fermi level is increased. The combination of Mnd and Op orbitals exhibits enhanced covalence nature. It is estimated that the thermopower and carrier conduction capability should be enhanced, and the phonon conduction should be depressed, indicating the improved thermoelectric properties for Sr doped CaMnO3 system. (C) 2011 Elsevier B.V. All rights reserved.

关键词:

Doping First principle calculation Perovskite

作者机构:

  • [ 1 ] [Zhang, F. P.]Beijing Univ Technol, Key Lab Adv Funct Mat, Chinese Minist Educ, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Zhang, X.]Beijing Univ Technol, Key Lab Adv Funct Mat, Chinese Minist Educ, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Lu, Q. M.]Beijing Univ Technol, Key Lab Adv Funct Mat, Chinese Minist Educ, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 4 ] [Zhang, J. X.]Beijing Univ Technol, Key Lab Adv Funct Mat, Chinese Minist Educ, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 5 ] [Liu, Y. Q.]Beijing Univ Technol, Key Lab Adv Funct Mat, Chinese Minist Educ, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 6 ] [Fan, R. F.]Beijing Univ Technol, Key Lab Adv Funct Mat, Chinese Minist Educ, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 7 ] [Zhang, G. Z.]Beijing Univ Technol, Key Lab Adv Funct Mat, Chinese Minist Educ, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

通讯作者信息:

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

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来源 :

PHYSICA B-CONDENSED MATTER

ISSN: 0921-4526

年份: 2011

期: 6-7

卷: 406

页码: 1258-1262

2 . 8 0 0

JCR@2022

ESI学科: PHYSICS;

ESI高被引阀值:182

JCR分区:3

被引次数:

WoS核心集被引频次: 29

SCOPUS被引频次: 29

ESI高被引论文在榜: 0 展开所有

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