Origin of Polar Distortion in LiNbO3-type "Ferroelectric" Metals: Role of A-site Instability and Short-Range Interactions

Abstract: Since conduction electrons of a metal screen effectively the local electric dipole moments, it was widely believed that the ferroelectric-like distortion cannot occur in metals. Recently, metallic LiOsO3, was discovered to be the first clear-cut example of an Anderson-Blount "ferroelectric" metal, which at 140 K undergoes a ferroelectric-like structural transition similar to insulating LiNbO3. This is very surprising because the mechanisms for structural phase transitions are usually quite distinct in metals and insulators. Through performing first principles calculations, here we reveal that the local polar distortion in LiOsO3 is solely due to the instability of the A-site Li atom, in contrast to the LiNbO3 case where the second order Jahn-Teller effect of the B-site Nb ion also plays an additional role. More importantly, the "ferroelectric"-like long range order of the local polar distortion is found to be due to the predominantly ferroelectric short-range pair interactions between the local polar modes which are not screened by conduction electrons. Furthermore, we predict that LiNbO3-type MgReO3 is also a "ferroelectric" metal, but with a much higher structural transition temperature by 391 K than LiOsO3. Our work not only unravels the origin of FE-like distortion in LiNbO3-type "ferroelectric" metals, but also provides clue for designing other multi-functional "ferroelectric" metals.