کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419067 | 1506966 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Jahn-Teller effect on the structure of the Sm-doped PbTiO3: A theoretical approach
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Jahn-Teller effect on the structure of the Sm-doped PbTiO3: A theoretical approach Jahn-Teller effect on the structure of the Sm-doped PbTiO3: A theoretical approach](/preview/png/5419067.png)
چکیده انگلیسی
Samarium doped PbTiO3 (PT:Sm) and pure PbTiO3 (PT) powders were obtained by polymeric precursor method. These powders were characterized by X-ray diffraction (XRD) and theoretical calculations using the CRYSTAL98 program. The effect of the samarium atom is taken into account only indirectly. The experimental models were compared with the cubic (“ideal”) and tetragonal theoretical models. The structure deformations existent in the experimental compounds were analyzed from the tiny structural differences that lead to perturbations in the crystal orbital splittings. This paper proposes an efficient alternative methodology for defining structural distortions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 813, Issues 1â3, 1 July 2007, Pages 33-37
Journal: Journal of Molecular Structure: THEOCHEM - Volume 813, Issues 1â3, 1 July 2007, Pages 33-37
نویسندگان
Maria F.C. Gurgel, Elaine C. Paris, José W.M. Espinosa, Carlos O. Paiva-Santos, Edson R. Leite, Antônio G. Souza, José A. Varela, Elson Longo,