Related papers: Defect ordering and defect-domain wall interaction…
The recent observation of a ferroelectric-like structural transition in metallic LiOsO$_3$ has generated a flurry of interest in the properties of polar metals. Such materials are thought to be rare because free electrons screen out the…
Point defect engineering is widely used to tailor the electronic and transport properties of complex oxides, yet its influence on dislocation plasticity remains poorly understood. Here, we establish how donor (Nb) doping modifies…
Charged polar interfaces such as charged ferroelectric domain walls or heterostructured interfaces of ZnO/(Zn,Mg)O and LaAlO3/SrTiO3, across which the normal component of electric polarization changes suddenly, can host large…
We have investigated the effect of transition metal dopants on the local structure of the prototypical 0.75 Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-0.25 PbTiO$_3$ relaxor ferroelectric. We find that these dopants give rise to very different local…
The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the…
Domain walls in ferroelectrics exhibit a plethora of phases and functionalities not found in the bulk. The interplay of electrostatic, chemical, topological, and distortive inhomogeneities at the walls can be so complex, however, that this…
Domain wall morphologies in ferroelectrics are believed to be largely shaped by electrostatic forces. Here, we show that for conducting domain walls, the morphology also depends on the details of the charge-carrier band structure. For…
It is shown that the phase angle of the third harmonic of polarization response (delta3) is very sensitive to the ageing state of hard, Fe-doped lead zirconate titanate [Pb(Zr,Ti)O3 or PZT] ceramics and may thus provide rich information on…
PbTiO3 has the highest tetragonal distortion (c/a=1.064) and highest spontaneous polarization among perovskite titanates. But, it is hazardous and hence one needs to reduce Pb content by substituting or reducing Pb content for use in…
We provide a fundamental insight into the microscopic mechanisms of the ageing processes. Using large scale molecular dynamics simulations of the prototypical ferroelectric material PbTiO3, we demonstrate that the experimentally observed…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
Modern functional oxides are mainly engineered by doping, essentially by tuning the defect chemistry. Recent studies suggest that dislocations offer a new perspective for enhancing the mechanical and physical properties of ceramic oxides.…
Polar discontinuities and structural changes at oxide interfaces can give rise to a large variety of electronic and ionic phenomena. Related effects have been intensively studied in epitaxial systems, including ferroelectric domain walls…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
While electrical compatibility constraints normally prevent head-to-head (HH) and tail-to-tail (TT) domain walls from forming in ferroelectric materials, we propose that such domain walls could be stabilized by intentional growth of atomic…
Many ferroelectric devices are based on doped lead zirconate titanate (PZT) ceramics with compositions near the morphotropic phase boundary (MPB), at which the relevant material's properties approach their maximum. Based on a synchrotron…
Recent work suggested that head-to-head and tail-to-tail domain walls could be induced to form in ferroelectric superlattices by introducing compensating "delta doping" layers via chemical substitution in specified atomic planes [Phys. Rev.…
We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO$_3$. Based on nudged elastic band calculations we predict that the energy barrier for…
Two-dimensional (2D) $\beta$-TeO$_2$ has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility. However, the underlying mechanism behind its $p$-type…
The existence of high-temperature ferromagnetism in thin films and nanoparticles of oxides containing small quantities of magnetic dopants remains controversial. Some regard these materials as dilute magnetic semiconductors, while others…