Open AccessA SUPERCELL CALCULATION OF ELECTRONIC STRUCTURE IN SUPERCONDUCTOR Ba1-xKxBiO3 (x=0.25, 0.5 and 0.75)
Author(s) -
Yuemao Shen,
Huang Mei-Chun
Publication year - 1992
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.41.1523
Subject(s) - supercell , condensed matter physics , electronic structure , materials science , electronic band structure , valence (chemistry) , atomic orbital , superconductivity , metal , physics , quantum mechanics , thunderstorm , meteorology , electron , metallurgy
Electronic structure for ordered Ba1-xKx)BiO3 alloys has been calculated with a supercell LMTO method. The results indicate that the band parameters obtained from this approach are more accurate than that from rigid-band approximation. The composition dependence of the band parameters at Fermi surface is given. The hybrid feature of the valence orbitals between the inequivalent oxygen and metal atoms is discussed.