Abstract
We present first-principles calculations of piezoelectric tensors for the n = 2 Ruddlesden-Popper ferroelectrics Ca3Ti2O7, Sr3Zr2O7, Sr3Sn2O7, and Li2SrNb2O7. Our computed longitudinal piezoelectric coefficients are comparable to the intrinsic coefficients of prototypical perovskite ferroelectrics. We identify an unusual form of transverse piezoelectricity in Ca3Ti2O7 and Li2SrNb2O7, where one transverse piezoelectric coefficient is negative and the other is positive. Furthermore, we show that octahedral rotation distortions, which are coupled to the polarization in this family of layered ferroelectrics, can tune the amplitudes of the piezoelectric coefficients.
| Original language | English |
|---|---|
| Pages (from-to) | 7552-7560 |
| Number of pages | 9 |
| Journal | Chemistry of Materials |
| Volume | 36 |
| Issue number | 15 |
| DOIs | |
| State | Published - Aug 13 2024 |
| Externally published | Yes |
Funding
This research was supported by the Office of Naval Research under Contract No. N00014-21-1-2957. The authors acknowledge the use of computational resources provided by the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, and the Scientific Data and Computing Center, a component of the Computational Science Initiative, at Brookhaven National Laboratory under Contract No. DE-SC0012704. This work also used the Expanse cluster at the San Diego Supercomputing Center through allocation PHY200085 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services and Support (ACCESS) program, which is supported by National Science Foundation grants 2138259, 2138286, 2138307, 2137603, and 2138296. We also acknowledge the use of computing time at the Pinnacles cluster at University of California, Merced, which is funded by National Science Foundation grant MRI-2019144. We acknowledge useful discussions with David Vanderbilt.