Optimization of out-of-plane polarization calculations for two-dimensional ferroelectric metals
Year: 2025
Type: conference-paper
Abstract: Due to the screening effect of conduction electrons, ferroelectricity and metallicity typically do not coexist. However, recent studies have discovered metallic ferroelectricity in two-dimensional (2D) transition metal dichalcogenides, which show potential applications in ferroelectric tunneling junctions and ferroelectric memory. During the numerical calculations of the out-of-plane polarization using the classical dipole moment method, we find that significant inaccuracies arise when the reference point is chosen beyond a certain range, due to the unreasonable cut of the periodic charge density. The resulting computational inaccuracies can be suppressed by shifting the center of the two-dimensional materials to the lattice center. Furthermore, we show that asymmetry can be introduced when the real-space grid is not symmetrically distributed around the lattice center. Since the calculated charge density is the result of the real-space grid sampling, it is advisable to ensure that the grid is symmetrically distributed around the lattice center to avoid inaccuracies. The enhancement in precision of out-of-plane polarization calculations is helpful for the prediction of new ferroelectric metals (FEMs).
Authors: Jianfei Chen, Yi-Wen Wei, Yu-Quan Ma, Wenxi Lai, Wenqi Huang
Institution: Beijing Information Science & Technology University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4408039494