Conductivity of twin-domain-wall/surface junctions in ferroelastics: Interplay of deformation potential, octahedral rotations, improper ferroelectricity, and flexoelectric coupling

Anna N. Morozovska,
Yijia Gu,
Albina Y. Borisevich,
Long-Qing Chen,
Venkatraman Gopalan,
Sergei V. Kalinin

Інститут проблем матеріалознавства ім. І. М. Францевича НАН України , вул. Кржижановського 3, Київ, 03142, Україна
Physical Review B - Меріленд, США: Американське Фізичне Суспільство (APS), 2012, #86


Electronic and structural phenomena at the twin-domain-wall/surface junctions in the ferroelastic materials are analyzed. Carriers accumulation caused by the strain-induced band structure changes originated via the deformation potential mechanism, structural order parameter gradient, rotostriction, and flexoelectric coupling is explored. Approximate analytical results show that inhomogeneous elastic strains, which exist in the vicinity of the twin-domain-wall/surface junctions due to the rotostriction coupling, decrease the local band gap via the deformation potential and flexoelectric coupling mechanisms. This is the direct mechanism of the twin-wall static conductivity in ferroelastics and, by extension, in multiferroics and ferroelectrics. On the other hand, flexoelectric and rotostriction coupling leads to the appearance of the improper polarization and electric fields proportional to the structural order parameter gradient in the vicinity of the twin-domain-wall/surface junctions. The “flexoroto” fields leading to the carrier accumulation are considered as an indirect mechanism of the twin-wall conductivity. Comparison of the direct and indirect mechanisms illustrates a complex range of phenomena directly responsible for domain-wall static conductivity in materials with multiple order parameters.