Atomic sublattice decomposition of piezoelectric response in tetragonal PbTiO3, BaTiO3, and KNbO3

作者：Shi Jing^*; Grinberg Ilya; Wang Xiaoli; Rappe Andrew M

来源：Physical Review B, 2014, 89(9): 094105.

DOI：10.1103/PhysRevB.89.094105

The piezoelectric properties of tetragonal perovskites PbTiO3, BaTiO3, and KNbO3 under uniaxial strain along the [001] direction are calculated from first principles. In order to study the piezoelectric response of individual atomic sublattices, the total polarization P and piezoelectric constant d(33) are decomposed into the contributions of A-site and B-site atoms. These three materials show different behaviors at the atomic scale. In PbTiO3, the Pb and Ti contribute almost equally to the polarization and d(33). In KNbO3, most of the polarization and d(33) are contributed by the ferroelectrically active Nb. But in BaTiO3, as the c axis increases, the contribution of Ba to d(33) rises rapidly, reaching 50% of the total d(33) at c = 4.30 angstrom. This means that the covalent bonding between Ba and O is significant and has an important impact on the piezoelectric response of BaTiO3.

• 出版日期2014-3-21
• 单位西安交通大学