Nonzero spontaneous electric polarization in metals: novel predictive methods and applications

Abstract

Ferroelectricity in metals has advanced since the initial discovery of nonmagnetic ferroelectric-like metal LiOsO[Formula: see text], anchored in the Anderson and Blount prediction. However, evaluating the spontaneous electric polarization (SEP) of this metal has been hindered by experimental and theoretical obstacles. The experimental challenge arises from difficulties in switching polarization using an external electric field, while the theoretical limitation lies in existing methods applicable only to nonmetals. Zabalo and Stengel (Phys Rev Lett 126:127601, 2021, https://doi.org/10.1103/PhysRevLett.126.127601 ) addressed the experimental obstacle by proposing flexoelectricity as an alternative for practical polarization switching in LiOsO[Formula: see text], which requires a critical bending radius similar to BaTiO[Formula: see text]. In this study, we focus on resolving the theoretical obstacle by modifying the Berry phase and Wannier functions approaches within density functional theory plus modern theory of polarization. By employing these modifications, we calculate the SEP of LiOsO[Formula: see text], comparable to the polarization of BaTiO[Formula: see text]. We validate our predictions using various ways. This study confirms the coexistence of ferroelectricity and metallicity in this new class of ferroelectric-like metals. Moreover, by addressing the theoretical limitation and providing new insights into polarization properties, our study complements the experimental flexoelectricity proposal and opens avenues for further exploration and manipulation of polarization characteristics. The developed approaches, incorporating modified Berry phase and Wannier function techniques, offer promising opportunities for studying and designing novel materials, including bio- and nano-ferroelectric-like metals. This study contributes to the advancement of ferroelectricity in metals and provides a foundation for future research in this exciting field.