Two-dimensional ferroelectrics from high throughput computational screening

Abstract

We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric materials by explicitly constructing adiabatic paths connecting states of reversed polarization. In particular we find 49 materials with in-plane polarization, 8 materials with out-of-plane polarization and 6 materials with coupled in-plane and out-of-plane polarization. Most of the known 2D ferroelectrics are recovered by the screening and the far majority of the new predicted ferroelectrics are known as bulk van der Waals bonded compounds, which implies that these could be experimentally accessible by direct exfoliation. For roughly 25{\%} of the materials we find a metastable state in the non-polar structure, which could have important consequences for the thermodynamical properties and may imply a first order transition to the polar phase. Finally, we list the magnetic pyroelectrics extracted from the C2DB and focus on the case of VAgP${}_2$Se${}_6$, which exhibits a three-state switchable polarization vector that is strongly coupled to the magnetic excitation spectrum.

14 pages, 8 figures

References in corpus (6)

• Electric Multipole Moments, Topological Multipole Moment Pumping, and Chiral Hinge States in Crystalline Insulators
• Purely in-plane ferroelectricity in monolayer SnS at room temperature
• Type-II multiferroic Hf${}_2$VC${}_2$F${}_2$ MXene monolayer with high transition temperature
• Two-Dimensional Hyperferroelectric Metals: a Different Route to Ferromagnetic-Ferroelectric Multiferroics
• Two-dimensional ferromagnetic-ferroelectric multiferroics in violation of the d0 rule
• Minimum-Strain Symmetrization of Bravais Lattices

Cited by in corpus (11)

• GPAW: An open Python package for electronic-structure calculations
• Emergent properties of van der Waals bilayers revealed by computational stacking
• Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations
• Magnetic order in the computational 2D materials database (C2DB) from high throughput spin spiral calculations
• Multiferroic nematic d-wave altermagnetism driven by orbital-order on the honeycomb lattice
• Magnetoelectric behavior of breathing kagomé monolayers of ${\mathrm{Nb}}_3{(\mathrm{Cl},\mathrm{Br},\mathrm{I})}_8$ from first-principles calculations
• Cluster Sliding Ferroelectricity in Trilayer Quasi-Hexagonal C${}_{60}$
• Ferroelectric switching control of spin current in graphene proximitized by In${}_2$Se${}_3$
• AMaRaNTA: Automated First-Principles Exchange Parameters In 2D Magnets
• Decoratypes: An Extensible Crystal Taxonomy for Machine Learning-Guided Materials Discovery
• Chemical control of polymorphism and ferroelectricity in PbTiO3 and SrTiO3 monolayers and bilayers