Phys Rev Lett. 2003 Dec 19;91(25):257601. doi: 10.1103/PhysRevLett.91.257601. Epub 2003 Dec 18.
Physical review letters
Huaxiang Fu, L Bellaiche
PMID: 14754156 DOI: 10.1103/PhysRevLett.91.257601
Properties of BaTiO3 colloidal quantum dots and wires are simulated using a first-principles-based approach. Large atomic off-center displacements (that are robust against capping matrix materials) are found to exist in very small (<5 nm) dots. We further determine the size dependences of electrical and electromechanical responses in the studied nanostructures, as well as provide microscopic understanding of these responses.