Premium
Role of oxygen content in electronic structures of Ba 0.6 K 0.4 BiO 3–δ
Author(s) -
Li Ming
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:6<703::aid-qua7>3.0.co;2-#
Subject(s) - oxygen , content (measure theory) , electronic structure , chemistry , materials science , chemical physics , computational chemistry , mathematics , organic chemistry , mathematical analysis
The band structure calculations on the K‐doped superconductor Ba 0.6 K 0.4 BiO 3–δ were carried out, and the effect of the oxygen content on its electronic structures was studied in the present work. The results show that the variation in the oxygen content caused by the partial substitution of K for Ba has a great effect on its electronic structure. The oxygen vacancies cause the saddle point singularity to be displaced gradually as the oxygen content is decreased, whereas the band structure is only translated a little and remains unchanged in shape, which reflects the non‐rigid‐bandlike behavior of Ba 0.6 K 0.4 BiO 3–δ in the presence of the oxygen vacancies. When the saddle point singularity is displaced and lies at the Fermi level E f , the total density of states at E f , N ( E f ), has the highest value which is twice as large as that of the Ba 0.6 K 0.4 BiO 3 compound without the oxygen vacancies. These results reveal the important role of the oxygen content in the Ba–K–Bi–O superconducting system. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64 : 703–710, 1997