High-throughput screening of charge-order-induced ferroelectrics

TL;DR

This study develops a high-throughput computational workflow to identify and analyze charge-order-induced ferroelectrics, expanding the known materials and understanding of their structural and electronic properties.

Contribution

A novel high-throughput screening method using symmetry and bond valence sums to discover new charge-order-induced ferroelectrics from a large database.

Findings

Identified 147 materials with charge order and ferroelectric polarization.

Selected 21 promising ferroelectric candidates with coupled charge order and polarization.

Analyzed structural coupling and electronic properties of the candidates.

Abstract

Charge-order-induced ferroelectrics display important technological applications in spintronics devices due to the possibility of magnetoelectric coupling and fast electronic switching. However, the list of known charge-order-induced ferroelectrics remains limited, hindering the fundamental understanding of the phenomena and the optimization of materials for real applications. In this work, we develop a high-throughput workflow to screen for charge-order-induced ferroelectrics in The Materials Project database. We use the local symmetry and bond valence sum to determine 147 materials displaying a coexistence of charge order and ferroelectric polarization. Then, ab initio simulations are used to identify 21 charge-order-induced ferroelectric candidates in which the ferroelectric polarization originates from or is structurally coupled to the charge order. For the final 21 candidates, we use symmetry-adapted modes and first-principles calculations to determine the structural coupling term between charge order and polar distortions and compute electronic properties, respectively.