High-throughput screening of charge-order-induced ferroelectrics

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.