Grinberg Ilya, Suchomel Matthew R, Dmowski Wojtek, Mason Sara E, Wu Hui, Davies Peter K, Rappe Andrew M
The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA.
Phys Rev Lett. 2007 Mar 9;98(10):107601. doi: 10.1103/PhysRevLett.98.107601. Epub 2007 Mar 5.
Theoretical ab initio and experimental methods are used to investigate the [Bi(Zn1/2Ti1/2)O3]x[PbTiO3]1-x solid solution. We find that hybridization between Zn 4s and 4p and O 2p orbitals allows the formation of short, covalent Zn-O bonds, enabling favorable coupling between A-site and B-site displacements. This leads to unusually large polarization, strong tetragonality, and an elevated ferroelectric to paraelectric phase transition temperature.
