The structural, dielectric, elastic, and piezoelectric properties of KNbO3 from first-principles methods

The elastic and dielectric properties of the four experimentally known phases of KNbO3 (KNO) are investigated by first-principles methods. The atomic structure is reported along with the Born effective charge tensor to reveal the relation between Nb-O bonds hybridization and ferroelectric structural distortion. The dielectric, elastic, and piezoelectric properties of each phase are presented and compared to results in the literature. The computed structures are found to match experiment to an accuracy of approximately 2%. Although there have been very few experimental studies of single crystal KNO, it is found that the elastic parameters computed for orthorhombic KNO agree with the measured values to better than 25%, which is within the anticipated exchange-correlation error; however, the computed piezoelectric coefficient differ from the experimental values by as much as 50%, which suggests that the disagreement may not be solely due to the theoretical approximations. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4712052]