کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1517951 | 1511599 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Schottky defects in cubic lattice of SrTiO3
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Structural and electronic properties produced by formation of Schottky defects in cubic structure of SrTiO3 crystal are investigated by means of a quantum-chemical simulation based on the Hartree–Fock methodology. The occurrence of Sr partial Schottky defect (VSr+VO) and two types of Ti partial Schottky defects (VTi+2VO) is modeled using a supercell containing 135 atoms. Vacancy-induced changes in the positions of their neighboring atoms are analyzed in light of the computed electron density redistribution in the defective region of supercell. The observed local one-electron energy levels in the gap between the upper valence band and the conduction band can be attributed to the presence of anion and cation vacancies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 70, Issue 2, February 2009, Pages 417–421
Journal: Journal of Physics and Chemistry of Solids - Volume 70, Issue 2, February 2009, Pages 417–421
نویسندگان
Arvids Stashans, Luis Villamagua,