High-throughput first principles search for new ferroelectrics

Abstract

We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start with non-polar materials and look for unrecognized energy-lowering polar distortions. In the second strategy, we consider polar materials and look for related higher symmetry structures. In both cases, if we find new structures with the correct symmetries that are also close in energy to experimentally known structures, then the material is likely to be switchable in an external electric field, making it a candidate ferroelectric. We find sixteen candidate materials, with variety of properties that are rare in typical ferroelectrics, including large polarization, hyperferroelectricity, antiferroelectricity, and multiferroism.

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Experimental demonstration of hybrid improper ferroelectricity and presence of abundant charged walls in (Ca,Sr)${}_3$Ti${}_2$O${}_7$ crystals
• Antiferroelectricity in thin film ZrO2 from first principles
• First principles search for $n$-type oxide, nitride, and sulfide thermoelectrics
• Determination of ground-state and low-energy structures of perovskite superlattices from first principles

Cited by in corpus (7)

• High-throughput Density Functional Perturbation Theory and Machine Learning Predictions of Infrared, Piezoelectric and Dielectric Responses
• Two-dimensional ferroelectrics from high throughput computational screening
• Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures
• On the microscopic mechanisms behind hyperferroelectricity
• High throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds
• Generation of low-symmetry perovskite structures for ab initio computation
• Two-dimensional ferroelectric metal for electrocatalysis