کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1562710 | 999595 | 2010 | 9 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Effect of strain and oxygen vacancies on the structure of 180° ferroelectric domain walls in PbTiO3 Effect of strain and oxygen vacancies on the structure of 180° ferroelectric domain walls in PbTiO3](/preview/png/1562710.png)
In this paper, we study the effect of normal and shear strains and oxygen vacancies on the structure of 180° ferroelectric domain walls in PbTiO3. It is known that oxygen vacancies move to the domain walls and pin them. Hence, we assume a periodic arrangement of oxygen vacancies on both Pb-centered and Ti-centered domain walls in PbTiO3. We use a semi-analytic anharmonic lattice statics method for obtaining the relaxed configurations using a shell potential. In agreement with recent ab initio calculations, we observe that a Pb-centered domain wall with oxygen vacancies is not stable even under strain. Our semi-analytic calculations for PbTiO3 show that oxygen vacancies affect the structure of 180° domain walls significantly but do not have a considerable effect on the thickness of domain walls; they broaden the domain walls by about 50%. We also study the effect of normal and shear strains on both perfect and defective 180° domain walls. We observe that normal and shear strains affect the structure but do not change the domain wall thickness.
Journal: Computational Materials Science - Volume 48, Issue 2, April 2010, Pages 258–266