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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..)

Indexed by:

EI Scopus SCIE

Abstract:

The electronic and thermal properties of hole (Na) and electron (Ga) doped CaMnO3 systems are investigated based on the first principle density functional theory calculations using plane wave basis and pseudo-potential method. A semiconductor-to-conductor transition and a distorted band structure are found for the doped systems; enhanced density of states near Fermi level is observed. The phonon transfer speed and the phonon mean free path are lowered; meanwhile, the phonon specific heat is heightened in comparison with that of the undoped CaMnO3 system, resulting in enhanced phonon thermal conduction. The calculation results indicate that the doped systems should have improved thermoelectric performance. (C) 2011 Elsevier B.V. All rights reserved.

Keyword:

Electronic properties First principle calculation Thermal properties CaMnO3

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

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 :

JOURNAL OF ALLOYS AND COMPOUNDS

ISSN: 0925-8388

Year: 2011

Issue: 10

Volume: 509

Page: 4171-4175

6 . 2 0 0

JCR@2022

ESI Discipline: MATERIALS SCIENCE;

JCR Journal Grade:1

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count: 42

SCOPUS Cited Count: 55

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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