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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.
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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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