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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 20, Number 9
BKCSDE 20(9)
September 20, 1999 

Differences of Structural and Electronic Properties in Ba1-xKxBiO3 (x=0, 0.04, and 0.4)
Dongwoon Jung, Eun-Kuk Choi
Electronic structures calculated based upon the extended Huckel tight-binding method for Ba1-xKxBiO3 with x = 0, 0.04, and 0.4 are reported. It is noticed that the commensurate ordering of Bi 3+ and Bi 5+ is responsible for the insulating and semiconducting behavior in BaBiO3 and Ba0.96K0.04BiO4. The band gaps of 3.2 eV and 1.4 eV for the former and the latter compounds, respectively, are consistent with the experimental results. Doping in Bi 6s-block band up to x = 0.4 causes the collapse of the ordering of Bi 3+ and Bi 5+, thereby resulting in the superconductivity in the Ba0.6K0.4BiO3 compound. Strikingly, the character of oxygen contributes to the conducting mechanism than that of the bismuth. This is quite different from the cuprate superconductors in which the character of copper dominates that of oxygen.
1045 - 1048
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