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ID 15383
Eprint ID
15383
FullText URL
Author
Totsuji, Chieko
Sanaka Yoshiaki
Totsuji, Hiroo
Abstract
Based on the tight-binding method, electronic bands of the mixed perovskite oxides are calculated in order to develop the electronic theory of ferroelectric phase transitions in these mixtures which are difficult to describe within the phenomenological theories. Diagonal elements of Hamiltonian matrix of parent materials are assumed to differ by 0.1eV and mixtures are simulated by lattices of supercells containing 2(3) = 8 or 3(3) = 27 unit cells randomly assigned to either material. The width of the conduction and valence bands have maxima and the band gap has a minimum at intermediate mixing ratio. Results are in agreement with those of other analyses on random systems and even 2(3)-cell computation seems to serve as a first approximation for our purpose.
Published Date
1995-12-28
Publication Title
Memoirs of the Faculty of Engineering, Okayama University
Publication Title Alternative
岡山大学工学部紀要
Volume
volume30
Issue
issue1
Publisher
Faculty of Engineering, Okayama University
Publisher Alternative
岡山大学工学部
Start Page
89
End Page
97
ISSN
0475-0071
NCID
AA10699856
Content Type
Departmental Bulletin Paper
language
英語
File Version
publisher
Refereed
False
Eprints Journal Name
mfe