First-Principles Calculation of Physical Tensors of α-Diisopropylammonium Bromide (α-DIPAB) Molecular Ferroelectric Crystal

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...

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Bibliographic Details
Main Authors: Ahmad Alsaad, Nabil Al-Aqtash, Renat F. Sabirianov, Ahmad Ahmad, Qais M. Al-Bataineh, Issam Qattan, Zaid Albataineh
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-11-01
Series:Frontiers in Physics
Subjects:
α-diisopropylammonium bromide
Vienna ab initio simulation package (VASP)
piezoelectric and dielectric tensors
elastic and dielectric properties
molecular ferroelectrics
Online Access:https://www.frontiersin.org/article/10.3389/fphy.2019.00203/full

Internet

https://www.frontiersin.org/article/10.3389/fphy.2019.00203/full

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