Related Experiment Video
Updated: May 18, 2026
Measuring Magnetically-Tuned Ferroelectric Polarization in Liquid Crystals
Published on: August 15, 2018
Structural, electronic and ferroelectric properties of croconic acid crystal: a DFT study
Domenico Di Sante1, Alessandro Stroppa, Silvia Picozzi
1Consiglio Nazionale delle Ricerche-Superconducting and Innovative Devices (CNR-SPIN), L'Aquila, Italy. domenico.disante@aquila.infn.it
Abstract:
The recent discovery of high polarization at room temperature in croconic acid crystals as large as 21 μC cm(-2) [Horiuchi et al., Nature, 2010, 463, 789] has lead to renewed interest in organic ferroelectrics, a promising class of materials for future electronic devices. We present here an extended ab initio study of this molecular crystal, using different approximations for the exchange-correlation functionals, ranging from local and semi-local types to more sophisticated hybrid functionals and van der Waals corrected functionals. Furthermore, by using distortion mode analysis, we focus on the different contributions to the polarization and on their microscopic origins.
More Related Videos
08:43Effect of Bending on the Electrical Characteristics of Flexible Organic Single Crystal-based Field-effect Transistors
Published on: November 7, 2016
08:44Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
Related Concept Videos
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
01:26Imperfections in Crystal Structure: Stoichiometric Point Defects
03:05Acid Strength and Molecular Structure
In the absence of any leveling effect, the acid strength of binary compounds of hydrogen with nonmetals (A) increases as the H-A bond strength decreases down a group in the periodic table. For group 17, the order of increasing acidity is HF < HCl < HBr < HI. Likewise, for group 16, the order of increasing acid strength is H2O < H2S < H2Se < H2Te. Across a row in the periodic table, the acid strength of binary hydrogen compounds increases with increasing...
01:27Lattice Energies of Ionic Crystals
02:34Molecular Structure and Acidity
The size effect explains the change in atomic size on acidity. When comparing the acids formed from elements that belong to the same column in the periodic table, their atomic sizes...
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...