Nature of the Bottom t<sub>2</sub><sub>g</sub>-Block Bands of Layered Perovskites. Implications for the Transport Properties of Phases Where These Bands Are Partially Filled

The electronic structure of a series of double layer (Sr3V2O7, KLaNb2O7, Li2SrNb2O7, RbLaNb2O7, Rb2LaNb2O7) as well as triple layer (Ca4Ti3O10, K2La2Ti3O10, Sr4V3O9.7, CsCa2Nb3O10) Dion−Jacobson and Ruddlesden−Popper phases and quadruple layer AnBnO3n+2 phases (Sr2Nb2O7 as well as the low-temperature and room-temperature structures of Sr2Ta2O7) has been studied by means of a first-principles density functional theory approach. The results are rationalized on the basis of a simple tight-binding scheme, which provides a simple yet precise scheme allowing the correlation of the crystal structure details and the nature of the bottom t2g-block band levels. Both the quantitative and the qualitative approaches are used to analyze the nature of the carriers in intercalated samples of the d0 semiconducting phases as well as those of the metallic dx (0 < x ≤ 1) systems. The Ruddlesden−Popper and Dion−Jacobson materials with partially filled t2g-block bands must be genuine two-dimensional metals except when the M−Oap distances of the outer layer octahedra are similar and the band filling is not low. The conducting electrons in these phases are almost equally distributed among the different layers. It is shown that the AnBnO3n+2 phases with partially filled bands are potentially interesting materials because they are structurally two-dimensional materials exhibiting one-dimensional band structure features. Finally, the possible application of the simple scheme to related materials such as layered perovskite oxynitrides and the effect of disorder are briefly discussed.

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PID https://www.doi.org/10.1021/ja0572755.s001
PID https://www.doi.org/10.1021/ja0572755
URL https://dialnet.unirioja.es/servlet/articulo?codigo=1967369
URL http://dx.doi.org/10.1021/ja0572755
URL https://figshare.com/articles/journal_contribution/Nature_of_the_Bottom_t_sub_2_sub_sub_g_sub_Block_Bands_of_Layered_Perovskites_Implications_for_the_Transport_Properties_of_Phases_Where_These_Bands_Are_Partially_Filled/3229141
URL http://www.ncbi.nlm.nih.gov/pubmed/16569008
URL https://pubs.acs.org/doi/pdf/10.1021/ja0572755
URL https://academic.microsoft.com/#/detail/1991383751
URL https://pubs.acs.org/doi/abs/10.1021/ja0572755
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Access Right Open Access
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Author Gerard Tobias, 0000-0001-7116-2152
Author Enric Canadell, 0000-0002-4663-5226
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Collected From ORCID; figshare; Datacite; Crossref; Microsoft Academic Graph
Hosted By Journal of the American Chemical Society; figshare
Publication Date 2006-04-01
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Language English
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Source https://science-innovation-policy.openaire.eu/search/publication?articleId=dedup_wf_001::bc22efc67da8cdceb42e42b3bf094067
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Last Updated 26 December 2020, 13:12 (CET)
Created 26 December 2020, 13:12 (CET)