First-principles study of the structural, electronic, magnetic, and ferroelectric properties of a charge-ordered iron(ii)-iron(iii) formate framework

Gang Tang; Wei Ren; Jiawang Hong; Alessandro Stroppa

doi:10.1063/1.5116343

First-principles study of the structural, electronic, magnetic, and ferroelectric properties of a charge-ordered iron(ii)-iron(iii) formate framework

J Chem Phys. 2019 Sep 28;151(12):124704. doi: 10.1063/1.5116343.

Authors

Gang Tang¹, Wei Ren², Jiawang Hong¹, Alessandro Stroppa³

Affiliations

¹ School of Aerospace Engineering, Beijing Institute of Technology, Beijing 100081, China.
² Department of Physics and International Centre for Quantum and Molecular Structures, Shanghai University, 99 Shangda Road, Shanghai 200444, China.
³ CNR-SPIN, c/o Dip.to di Scienze Fisiche e Chimiche - Università degli Studi dell'Aquila, Via Vetoio, 67100 Coppito (AQ), Italy.

PMID: 31575169
DOI: 10.1063/1.5116343

Abstract

Density functional theory calculations have been performed for the structural, electronic, magnetic, and ferroelectric properties of a mixed-valence Fe(ii)-Fe(iii) formate framework [NH₂(CH₃)₂][FeⁱⁱⁱFeⁱⁱ(HCOO)₆]. Recent experiments report a spontaneous electric polarization, and our calculations are in agreement with the reported experimental value. Furthermore, we shed light onto the microscopic mechanism leading to the observed value, as well as on how to possibly enhance the polarization. The interplay between charge ordering, dipolar ordering of DMA⁺ cations, and the induced structural distortions suggest new interesting directions to explore in these complex multifunctional hybrid perovskites.