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 LiBO3belong 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.
Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026, China.|Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, 230026, China.
Pengfei
P
Li
Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026, China.|Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, 230026, China.
Xinguo
X
Ren
Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026, China.|Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, 230026, China.
Guang-Can
GC
Guo
Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026, China.|Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, 230026, China.
Lixin
L
He
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