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Electronic structure calculations of perovskite-type oxides using the self-consistent-charge extended Huckel tight-binding method
Kitamura Michihide; Chen Haydn
1998
Source PublicationFerroelectrics
ISSN00150193
Volume210Issue:1-4Pages:13-29
Abstract

Electronic structures of nine cubic perovskite-type oxides AB O's including SrTiO, SrZrO, SrHfO, BaTiO, BaZrO, BaHfO, PbTiO, PbZrO and PbHfO were calculated using a band theory based on the self-consistent-charge extended Huckel tight-binding (SCC-XHTB) method incorporating the relativistic effects except for the spin-orbit interaction in order to examine how the electronic structure changes due to the substitution of the A or B site atom. Moreover, calculations were also made for the tetragonal PbTiO to study the electronic structural changes due to the structural change from the cubic phase to the tetragonal one. It is shown that the upper valence band of all the AB O's considered in the present paper consists of the 2p orbital of oxygen mixed with the d valence electrons of the B atom. The shape remains nearly the same in spite of the A or B site substitution. For the conduction band, it is shown that the bottom of which is made up from the nd t band of the B atom for SrTiO, SrZrO, SrHfO, BaTiO, BaZrO, BaHfO and PbTiO, but it originated from the O 2p orbital for PbZrO and PbHfO. It is pointed out that the conduction band of the AB O is significantly modified by the change of the B atom, and that the modification is exceptionally remarkable in the case of the PbBO. Accompanying the cubic-to-tetragonal structural change in PbTiO, it is found that the charge transfer mainly occurs between the Pb 6p, Ti 3d and O 2p orbitals, and that the resultant charged states make the electronic structure which differs from that of the cubic phase. The differences are observed on the shape of the lower valence band, the width of the upper valence band and the energy gap.

DOI10.1080/00150199808229910
URLView the original
Language英語English
WOS IDWOS:000074169600002
Scopus ID2-s2.0-0031643826
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Citation statistics
Document TypeJournal article
CollectionUniversity of Macau
AffiliationUtsunomiya University
Recommended Citation
GB/T 7714
Kitamura Michihide,Chen Haydn. Electronic structure calculations of perovskite-type oxides using the self-consistent-charge extended Huckel tight-binding method[J]. Ferroelectrics, 1998, 210(1-4), 13-29.
APA Kitamura Michihide., & Chen Haydn (1998). Electronic structure calculations of perovskite-type oxides using the self-consistent-charge extended Huckel tight-binding method. Ferroelectrics, 210(1-4), 13-29.
MLA Kitamura Michihide,et al."Electronic structure calculations of perovskite-type oxides using the self-consistent-charge extended Huckel tight-binding method".Ferroelectrics 210.1-4(1998):13-29.
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