2010/01/13 by Arzhang Angoshtari, Arash Yavari, Angoshtari, Arzhang +1 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Acoustic Wave Resonator Technologies #Drilling and Well Engineering #FOS: Physical sciences #Ferroelectric and Piezoelectric Materials #Materials Science (cond-mat.mtrl-sci) #Photorefractive and Nonlinear Optics
paper · pdf · doi:10.48550/arxiv.1001.2271
openalex publication_date 2010/01/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In this paper we study the effect of normal and shear strains and oxygen\nvacancies on the structure of 180o ferroelectric domain walls in PbTiO3. It\nis known that oxygen vacancies move to the domain walls and pin them. Hence, we\nassume a periodic arrangement of oxygen vacancies on both Pb-centered and\nTi-centered domain walls in PbTiO3. We use a semi-analytic anharmonic lattice\nstatics method for obtaining the relaxed configurations using a shell\npotential. In agreement with recent ab initio calculations, we observe that a\nPb-centered domain wall with oxygen vacancies is not stable even under strain.\nOur semi-analytic calculations for PbTiO3 show that oxygen vacancies affect\nthe structure of 180o domain walls significantly but do not have a\nconsiderable effect on the thickness of domain walls; they broaden the domain\nwalls by about fifty percent. We also study the effect of normal and shear\nstrains on both perfect and defective 180o domain walls. We observe that\nnormal and shear strains affect the structure but do not change the domain wall\nthickness.\n