First-Principles Calculation of Physical Tensors of α-Diisopropylammonium Bromide (α-DIPAB) Molecular Ferroelectric Crystal
We report accurate calculations of tonsorial elements of α-Diisopropylammonium bromide (α-DIPAB) molecular ferroelectric crystal. In particular, elastic, piezoelectric and dielectric tensors were computed using density functional theory (DFT)-based Vienna ab initio simulation package (VASP). The det...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2019-11-01
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| Series: | Frontiers in Physics |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/article/10.3389/fphy.2019.00203/full |