Polar Metallocenes
Abstract
Crystalline polar metallocenes are potentially useful active materials as piezoelectrics, ferroelectrics, and multiferroics. Within density functional theory (DFT), we computed structural properties, energy differences for various phases, molecular configurations, and magnetic states, computed polarizations for different polar crystal structures, and computed dipole moments for the constituent molecules with a Wannier function analysis. Of the systems studied, Mn2(C9H9N)2 is the most promising as a multiferroic material, since the ground state is both polar and ferromagnetic. We found that the predicted crystalline polarizations are 30–40% higher than the values that would be obtained from the dipole moments of the isolated constituent molecules, due to the local effects of the self-consistent internal electric field, indicating high polarizabilities.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 29, 2019
- Source ID
- 10.3390/molecules24030486
Entities
People
- B.yu. Yavorsky
- Haiwu Zhang
- Ronald E Cohen
Organizations
- European Research Council
- Office of Naval Research