Related papers: Domain walls in strontium titanate
We present a first-principles study of 180-degree ferroelectric domain walls in tetragonal barium titanate. The theory is based on an effective Hamiltonian that has previously been determined from first-principles ultrasoft-pseudopotential…
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…
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…
Domain wall networks on the surface of a soliton are studied in a simple theory. It consists of two complex scalar fields, in (3+1)-dimensions, with a global U(1) x Z_n symmetry, where n>2. Solutions are computed numerically in which one of…
Strontium titanate is a low-temperature, non-Bardeen-Cooper-Schrieffer superconductor that superconducts to carrier concentrations lower than in any other system and exhibits avoided ferroelectricity at low temperatures. Neither the…
We have investigated the atomistic structure of the 180-degree and 90-degree domain boundaries in the ferroelectric perovskite compound PbTiO3 using a first-principles ultrasoft-pseudopotential approach. For each case we have computed the…
Domain walls in correlated charge density wave compounds such as 1T-TaS2 can have distinct localized states which govern physical properties and functionalities of emerging quantum phases. However, detailed atomic and electronic structures…
We investigate the multi-domain structures in the tetragonal and orthorhombic phases of BaTiO$_3$ and the impact of the presence of domain walls on the intermediary phase transition. We focus on the change in the transition temperatures…
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…
Ferroelectric charged domain walls are known for their high electrical conductivity, making them promising candidates for applications in modern electronics. A remarkably high conductivity and nominal charge density has been found in the…
The analysis of domain wall dynamics is often simplified to one dimensional physics. For domain walls in thin films, more realistic approaches require the description as two dimensional objects. This includes the study of vortices and…
The understanding of antiferromagnetic domain walls, which are the interface between domains with different N\'eel order orientations, is a crucial aspect to enable the use of antiferromagnetic materials as active elements in future…
We study ferroelectric domain walls in barium titanate. We search for structurally nontrivial, so-called non-Ising domain walls, where the Polarisation is non-zero along the entire wall. Our approach enables us to find solutions for domain…
Mechanically compatible and electrically neutral domain walls in tetragonal, orthorhombic and rhombohedral ferroelectric phases of BaTiO3 are systematically investigated in the framework of the phenomenological Ginzburg-Landau-Devonshire…
Interfaces at the two-dimensional limit in oxide materials exhibit a rich span of functionality that differs significantly from the bulk behavior. Among such interfaces, domain walls in ferroelectrics draw special attention because they can…
Skyrmions of different dimensions are related by domain walls. We obtain explicit full numerical solutions of various Skyrmion configurations trapped inside a domain wall. We find for the quadratic mass-term that multi-Skyrmions are…
In this letter we obtain the finite-temperature structure of 180^o domain walls in PbTiO3 using a quasi-harmonic lattice dynamics approach. We obtain the temperature dependence of the atomic structure of domain walls from 0K up to room…
We report two series of structures representing two types of $180^\circ$ ferroelectric domain walls in $\mathrm{HfO_2}$ and $\mathrm{ZrO_2}$. We model the domain structures with different width by density functional theory calculations. The…
A phenomenological treatment of domain walls based on the Ginzburg-Landau-Devonshire theory is developed for uniaxial, trigonal ferroelectrics lithium niobate and lithium tantalate. The contributions to the domain wall energy from…
Motivated by the experimental synthesis of two-dimensional (2D) perovskite materials, we study the stability of 2D SrTiO$_3$ from first principles. We find that the TiO$_6$ octahedral rotations emerge in 2D SrTiO$_3$ with a rotation angle…