Enhanced in-plane ferroelectricity, antiferroelectricity, and unconventional 2D emergent fermions in QL-XSbO$_2$ (X= Li, Na)

TL;DR

This study predicts that quadruple-layer XSbO$_2$ materials exhibit in-plane ferroelectricity and host various robust 2D emergent fermions, with potential for phase control and novel electronic properties.

Contribution

First-principles calculations reveal multiple ferroelectric phases and associated emergent fermions in QL-XSbO$_2$, including the first 2D example with multiple ferroelectric orders.

Findings

Enhanced spontaneous polarization in QL-LiSbO$_2$ and QL-NaSbO$_2$

Emergence of novel 2D fermions during phase transitions

Identification of QL-XSbO$_2$ as a platform for 2D ferroelectricity and fermions

Abstract

Low-dimensional ferroelectricity and Dirac materials with protected band crossings are fascinating research subjects. Based on first-principles calculations, we predict the coexistence of spontaneous in-plane polarization and novel 2D emergent fermions in dynamically stable quadruple-layer (QL) XSbO$_2$ (X= Li, Na). Depending on the different polarization configurations, QL-XSbO$_2$ can exhibit unconventional inner-QL ferroelectricity and antiferroelectricity. Both ground states harbor robust ferroelectricity with enhanced spontaneous polarization of 0.56 nC/m and 0.39 nC/m for QL-LiSbO$_2$ and QL-NaSbO$_2$, respectively. Interestingly, the QL-LiSbO$_2$ possesses two other metastable ferroelectric (FE) phases, demonstrating the first 2D example with multiple FE orders. The ground FE phase can be flexibly driven into one of the two metastable FE phases and then into the antiferroelectric (AFE) phase. During this phase transition, several types of 2D fermions emerge, for instance, hourglass hybrid and type-II Weyl loops in the ground FE phase, type-II Weyl fermions in the metastable FE phase, and type-II Dirac fermions in the AFE phase. These 2D fermions are robust under spin-orbit coupling. Notably, two of these fermions, e.g., an hourglass hybrid or type-II Weyl loop, have not been observed before. Our findings identify QL-XSbO$_2$ as a unique platform for studying 2D ferroelectricity relating to 2D emergent fermions.