Residential College | false |
Status | 已發表Published |
Electronic structure calculations of perovskite-type oxides using the self-consistent-charge extended Huckel tight-binding method | |
Kitamura Michihide; Chen Haydn | |
1998 | |
Source Publication | Ferroelectrics |
ISSN | 00150193 |
Volume | 210Issue: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. |
DOI | 10.1080/00150199808229910 |
URL | View the original |
Language | 英語English |
WOS ID | WOS:000074169600002 |
Scopus ID | 2-s2.0-0031643826 |
Fulltext Access | |
Citation statistics | |
Document Type | Journal article |
Collection | University of Macau |
Affiliation | Utsunomiya 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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