相关论文: Establishing quasi-linear quadrupole functional to…
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…
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 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…
Domain walls in ferroelectric oxides provide fertile ground for the development of next-generation nanotechnology. Examples include domain-wall-based memory, memristors, and diodes, where the unusual electronic properties and the quasi-2D…
{\it Ab initio} calculations within density functional theory with generalized gradient approximation have been performed to study the effects of oxygen vacancies on the electronic structure and magnetism in undoped V$_2$O$_{5-x}$ ($0 < x <…
Transition metal oxides hold great potential for the development of new device paradigms because of the field-tunable functionalities driven by their strong electronic correlations, combined with their earth abundance and environmental…
Controlling functionalities, such as magnetism or ferroelectricity, by means of oxygen vacancies (VO) is a key issue for the future development of transition metal oxides. Progress in this field is currently addressed through VO variations…
Ferroelectric domain walls are nanoscale objects that can be created, positioned, and erased on demand. They often embody functional properties that are distinct from the surrounding bulk material. Enhanced conductivity, for instance, is…
Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…
Oxide heterostructures exhibit a vast variety of unique physical properties. Examples are unconventional superconductivity in layered nickelates and topological polar order in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices. Although it is…
Using machine learning methods, we explore different types of domain walls in the recently unveiled single-element ferroelectric, the bismuth monolayer [Nature 617, 67 (2023)]. Remarkably, our investigation reveals that the charged domain…
Recent advances in manipulation of orbital angular momentum (OAM) within the paradigm of orbitronics present a promising avenue for the design of future electronic devices. In this context, the recently observed orbital Hall effect (OHE)…
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…
In this work we study the stabilization of the orthorhombic phases in small Hf0.5Zr0.5O2 nanoparticles (average size ~ 7 nm) annealed under different oxygen partial pressures. Concentration of the oxygen vacancies, which is determined by…
Ferroelectric domain walls are quasi-2D systems that show great promise for the development of non-volatile memory, memristor technology and electronic components with ultra-small feature size. Electric fields, for example, can change the…
Topological phases of matter are commonly understood as emerging either from crystalline symmetry and intrinsic spin-orbit coupling or from disorder-driven electronic renormalization. In realistic materials, however, structural defects…
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…
A topological superconductor features at its boundaries and vortices Majorana fermions, which are potentially applicable for topological quantum computations. The scarcity of the known experimentally verified physical systems with…
2D materials with nontrivial energy bands are highly desirable for exploring various topological phases of matter, as low dimensionality opens unprecedented opportunities for manipulating the quantum states. Here, it is reported that…
The observation of ferroelectric, ferromagnetic and ferroelastic phases in thin films of binary oxides attract the broad interest of scientists and engineers. However, the theoretical consideration of observed behaviour physical nature was…