High-throughput screening of charge order induced ferroelectrics

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.