Design Principles for Noncentrosymmetric Materials

Abstract

Noncentrosymmetric (NCS) materials feature an exciting array of functionalities such as nonlinear optical (NLO) responses and topological spin textures (skyrmions). While NLO materials and magnetic skyrmions display two different sets of physical properties, their design strategies are deeply connected in terms of atomic-scale precision, structural customization, and electronic tunability. Despite impressive progress in studying these systems separately, a joint road map for navigating the chemical principles for NCS materials remains elusive. This review unites two subtopics of NCS systems, NLO materials and magnetic skyrmions, offering a multifaceted narrative of how to translate the often-abstract fundamentals to the targeted functionalities while inviting innovative approaches from the community. We outline the design principles central to the desired properties by exemplifying relevant examples in the field. We supplement materials chemistry with pertinent electronic structures to demonstrate the power of the fundamentals to create systems integration relevant to foreseeable societal impacts in frequency-doubling instrumentation and spin-based electronics.

Modeling Morphologies of Organic Crystals via Kinetic Monte Carlo Simulations: Noncentrosymmetric Growth Units

“…Noncentrosymmetric growth systems are present in various other industrial applications. For example, the lack of spatial inversion symmetry in noncentrosymmetric optical crystals enables unique piezoelectric and ferroelectric effects as well as nonlinear optical behavior. − Such materials exhibit promise in photonic-laser-based applications such as photolithography and photoemission spectroscopy.…”

Ba4RuMn2O10: A Noncentrosymmetric Polar Crystal Structure with Disordered Trimers

“…A subgroup of NCS crystal structures containing a polar axis is categorized into the NCS polar crystal structure system, which can be simplified as polar materials . Such materials can be used in laser technology, access memory elements, energy conversion, and spintronics. − Currently, it is still very challenging to predict and design novel polar materials based on very limited design strategies. − Converting centrosymmetric (CS) compounds into NCS polar materials is an alternative way to achieve polar materials, considering the existence of more CS than NCS materials . The CS to NCS polar structural transition could happen within a compound as temperature changes, as shown in conventional insulating ferroelectrics.…”

“… 1 − 4 Currently, it is still very challenging to predict and design novel polar materials based on very limited design strategies. 5 − 7 Converting centrosymmetric (CS) compounds into NCS polar materials is an alternative way to achieve polar materials, considering the existence of more CS than NCS materials. 8 The CS to NCS polar structural transition could happen within a compound as temperature changes, as shown in conventional insulating ferroelectrics.…”