Origin of Ferroelectricity in BiFeO3-Based Solid Solutions.

ABSTRACT: We investigate the origin of ferroelectricity in the BiFeO3-LaFeO3 system in rhombohedral R3c and tetragonal P4mm symmetries by ab initio density functional theory calculations and compare their electronic features with paraelectric orthorhombic Pnma symmetry. We show that a coherent accommodation of stereo-active lone pair electrons of Bi is the detrimental factor of ferroelectricity. A Bloch function arising from an indirect Bi_6p-Fe_3d hybridization mediated through O_2p is the primary origin of spontaneous polarization (Ps) in the rhombohedral system. In the orthorhombic system, a similar Bloch function was found, whereas a staggered accommodation of stereo-active lone pair electrons of Bi exclusively results in paraelectricity. A giant Ps reported in the tetragonal system originates f

SUBMITTER: Noguchi Y 

PROVIDER: S-EPMC9740055 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature