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The doping effects in δ‐Bi 2 O 3 oxide ionic conductor
Author(s) -
Zhong Guohua,
Wang Jianglong,
Zeng Zhi
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200844280
Subject(s) - impurity , doping , ionic conductivity , ionic bonding , conductivity , supercell , phase (matter) , materials science , oxygen , oxide , analytical chemistry (journal) , ion , chemistry , physics , thunderstorm , optoelectronics , organic chemistry , electrode , chromatography , meteorology , electrolyte , metallurgy
The structural stability and oxygen ionic movement in doped δ‐phase Bi 2 O 3 have been investigated in terms of density‐functional theory using the full‐potential linearized augmented plane‐wave method. With variations of impurity concentration in supercell Bi 16– x M x O 24 , total energies and densities of states were calculated for different impurities M. Doped with Ca, Sr, La, Gd or Sm, the ionic conductivity monotonically decreases, while an initial increase in ionic conductivity followed by a decrease is observed when doped with Y, Tb, Dy, Er or Tm. A maximum conductivity is obtained with enhancing impurity concentration x . Our results support the mechanism of effective oxygen vacancies. It is also found that the system is more stable when the distance between impurities is larger. Additionally, the more stabilized δ‐phase Bi 2 O 3 is obtained by doping rare‐earth atoms. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)