کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6669844 | 1427286 | 2018 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Systematic trends in (0Â 0Â 1) surface ab initio calculations of ABO3 perovskites
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
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چکیده انگلیسی
By means of the hybrid exchange-correlation functionals, as it is implemented in the CRYSTAL computer code, ab initio calculations for main ABO3 perovskite (0Â 0Â 1) surfaces, namely SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3, were performed. For ABO3 perovskite (0Â 0Â 1) surfaces, with a few exceptions, all atoms of the upper surface layer relax inward, all atoms of the second surface layer relax outward, and all third layer atoms, again, inward. The relaxation of (0Â 0Â 1) surface metal atoms for ABO3 perovskite upper two surface layers for both AO and BO2-terminations, in most cases, are considerably larger than that of oxygen atoms, what leads to a considerable rumpling of the outermost plane. The ABO3 perovskite (0Â 0Â 1) surface energies always are smaller than the (0Â 1Â 1) and especially (1Â 1Â 1) surface energies. The ABO3 perovskite AO and BO2-terminated (0Â 0Â 1) surface band gaps always are reduced with respect to the bulk values. The B-O chemical bond population in ABO3 perovskite bulk always are smaller than near the (0Â 0Â 1) and especially (0Â 1Â 1) surfaces.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Saudi Chemical Society - Volume 22, Issue 4, May 2018, Pages 459-468
Journal: Journal of Saudi Chemical Society - Volume 22, Issue 4, May 2018, Pages 459-468
نویسندگان
R.I. Eglitis, A.I. Popov,