Memoirs of the Faculty of Engineering, Okayama University
Published by Faculty of Enginerring, Okayama University

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Memoirs of the School of Engineering, Okayama University

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Electronic Structure of Mixed Perovskite Oxides

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.
ISSN
0475-0071
NCID
AA10699856