相关论文: Oxygen vacancies in bulk and at neutral domain wal…

We study the influence of oxygen vacancies on the formation of charged 180$^\circ$ domain walls in ferroelectric BaTiO$_3$ using first principles calculations. We show that it is favorable for vacancies to assemble in crystallographic…

Enhanced conductivity at ferroelectric domain walls in BiFeO$_3$ has been widely observed, yet the microscopic origins of this effect, including electronic contributions from domain-wall defects, are incompletely understood at the atomistic…

We use first-principles calculations based on density functional theory to investigate the interplay between oxygen vacancies, A-site cation size / tolerance factor, epitaxial strain, ferroelectricity and magnetism in the perovskite…

We have investigated the interaction of oxygen vacancies and 180-degree domain walls in tetragonal PbTiO3 using density-functional theory. Our calculations indicate that the vacancies do have a lower formation energy in the domain wall than…

In this paper we study the effect of normal and shear strains and oxygen vacancies on the structure of 180^o ferroelectric domain walls in PbTiO_3. It is known that oxygen vacancies move to the domain walls and pin them. Hence, we assume a…

A space-charge model is applied to describe the equilibrium effects of segregation of double-donor oxygen vacancies to grain boundaries in dry and wet acceptor-doped samples of the perovskite oxide BaZrO3. The grain boundary core vacancy…

Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the dominant type of defect in these materials but a fundamental…

Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO$_3$) enables the tuning of their elusive metal-insulator transition (MIT), providing a better handle for control over their electronic properties.…

Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…

The consideration of oxygen vacancies influence on the relaxors with perovskite structure was considered in the framework of Landau-Ginzburg-Devonshire phenomenological theory. The theory applicability for relaxors is based on the existence…

We use first-principles calculations to investigate the stability of bi-axially strained \textit{Pnma} perovskite CaMnO$_3$ towards the formation of oxygen vacancies. Our motivation is provided by promising indications that novel material…

Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…

The transport properties of domain walls in oxygen deficient multiferroic YMnO3 single crystals have been probed using conductive atomic force microscopy and piezoresponse force microscopy. Domain walls exhibit significantly enhanced…

Ferroelastic twin walls in centrosymmetric perovskites can host emergent polar and magnetic properties forbidden in the bulk. We use density functional theory calculations to study the geometry and magnetic properties of ferroelastic domain…

Hexagonal manganese oxides RMnO$_3$ show intriguing topological ferroelectric-domain walls with variable conductivity, leading to domain wall engineering. Despite the numerous experimental studies on the polar nanoscale structures,…

Perovskites with fast oxygen ion conduction can enable technologies like solid oxide fuel cells. One component of fast oxygen ion conduction is low oxygen migration barrier. Here we apply ab initio methods on over 40 perovskites to produce…

Ferroelectric domains are mesoscale structures that mediate between synchronized atomic-scale ion displacements and switchable macroscopic polarization. Here, we evaluated the randomness of the domain distribution at the onset of…

We deduce the intrinsic conductivity properties of the ferroelectric domain walls around the topologically protected domain vortex cores in multiferroic YMnO3. This is achieved by performing a careful equivalent-circuit analysis of…

Migration of halogen vacancies is one of the primary sources of phase segregation and material degradation in lead-halide perovskites. Here we use first principles density functional theory to compare migration energy barriers and paths of…

BiFeO3 thin films epitaxially grown on SrRuO3-buffered (001)-oriented SrTiO3 substrates show orthogonal bundles of twin domains, each of which contains parallel and periodic 71o domain walls. A smaller amount of 109o domain walls are also…