Ab initio calculations of CaZrO3 (011) surfaces: systematic trends in polar (011) surface calculations of ABO3 perovskites
نویسندگان
چکیده
منابع مشابه
Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces
We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 001 and 011 surfaces using a hybrid description of exchange and correlation. We consider both CaO and TiO2 terminations of the nonpolar 001 surface and Ca, TiO, and O terminations of the polar 011 surface. On the 001 surfaces, we find that all upper-layer atoms relax inward on the CaO-te...
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We present and discuss the results of calculations of surface relaxations and rumplings for the 001 and 011 surfaces of BaTiO3 and PbTiO3 using a hybrid B3PW description of exchange and correlation. On the 001 surfaces, we consider both AO A=Ba or Pb and TiO2 terminations. In the former case, the surface AO layer is found to relax inward for both materials, while outward relaxations of all atom...
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: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...
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ژورنال
عنوان ژورنال: Journal of Materials Science
سال: 2019
ISSN: 0022-2461,1573-4803
DOI: 10.1007/s10853-019-04016-3