The origin of hyperferroelectricity in LiBO3 (B = V, Nb, Ta, Os)

The electronic and structural properties of LiBO3 (B = V, Nb, Ta, Os) are investigated via first-principles methods. We show that LiBO3 belong to the recently proposed hyperferroelectrics (hyperFEs), i.e., they all have unstable longitudinal optic phonon modes. Especially, the ferroelectric-like instability in the metal LiOsO3, whose optical dielectric constant goes to infinity, is a limiting case of hyperFEs. Via an effective Hamiltonian, we further show that, in contrast to normal proper ferroelectricity, in which the ferroelectric instability usually comes from long-range coulomb interactions, the hyperFE instability is due to the structure instability driven by short-range interactions. This could happen in systems with large ion size mismatches, which therefore provides a useful guidance in searching for novel hyperFEs.