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Author:

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..)

Indexed by:

EI Scopus SCIE

Abstract:

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.

Keyword:

Doping Perovskite First principle calculation

Author Community:

  • [ 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

Reprint Author's Address:

  • [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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Source :

PHYSICA B-CONDENSED MATTER

ISSN: 0921-4526

Year: 2011

Issue: 6-7

Volume: 406

Page: 1258-1262

2 . 8 0 0

JCR@2022

ESI Discipline: PHYSICS;

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count: 29

SCOPUS Cited Count: 30

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 5

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