Theory of PbTiO3, BaTiO3, and SrTiO3 surfaces
نویسندگان
چکیده
منابع مشابه
INTERGRANULAR AND INTERPHASE BOUNDARIES IN MATERIALS First principles study of three-component SrTiO3/BaTiO3/PbTiO3 ferroelectric superlattices
The geometrical, chemical and ferroelectric properties of a new nanoscale short-period three-component SrTiO3/BaTiO3/PbTiO3 perovskite superlattice are investigated using a first principles density functional approach. The study focuses on varying the thickness of each component in the superlattice and determining the resulting lattice distortion and total polarization. Thicknesses of up to thr...
متن کاملElectrically driven octahedral rotations in SrTiO3 and PbTiO3
We investigate the oxygen octahedral rotations that occur in two perovskites, SrTiO3 and PbTiO3, as a function of applied three-dimensional electric displacement field, allowing us to map out the phase diagram of rotations in both the paraelectric and ferroelectric regions of the polar response. First-principles calculations at fixed electric displacement field are used to extract parameters of...
متن کاملUnusual behavior of the ferroelectric polarization in PbTiO3/SrTiO3 superlattices.
Artificial PbTiO3/SrTiO3 superlattices were constructed using off-axis rf magnetron sputtering. X-ray diffraction and piezoelectric atomic force microscopy were used to study the evolution of the ferroelectric polarization as the ratio of PbTiO3 to SrTiO3 was changed. For PbTiO3 layer thicknesses larger than the 3-unit cell SrTiO3 thickness used in the structure, the polarization is found to be...
متن کاملGrowth of nanoscale BaTiO3/SrTiO3 superlattices by molecular-beam epitaxy
Same as Report (SAR) 18. NUMBER
متن کاملAb initio calculations of BaTiO3 and PbTiO3 (001) and (011) surface structures
We present and discuss the results of calculations of surface relaxations and rumplings for the 001 and 011 surfaces of BaTiO3 and PbTiO3 using a hybrid B3PW description of exchange and correlation. On the 001 surfaces, we consider both AO A=Ba or Pb and TiO2 terminations. In the former case, the surface AO layer is found to relax inward for both materials, while outward relaxations of all atom...
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ژورنال
عنوان ژورنال: Faraday Discussions
سال: 1999
ISSN: 1359-6640,1364-5498
DOI: 10.1039/a903029h