Related papers: Point defect design in (Ba,Sr)TiO$_3$ -- an insigh…
Ca$_3$Ti$_2$O$_7$ is an experimentally confirmed hybrid improper ferroelectric material, in which the electric polarization is induced by a combination of the coherent TiO$_6$ octahedral rotation and tilting. In this work, we investigate…
It is demonstrated that the substances with small difference in the free energies of the ferroelectric and antiferroelectric phases possess a set of properties characteristic for the so-called "dipole glasses". Possible phase diagrams of…
First-principles calculations have been performed to study the formation of defect complexes in Ti doped alpha-Al2O3 crystals. The formation energies of isolated Ti3+ and Ti4+ defects, pairs, triples and quadruples of Ti ions and Al…
We report on antiferroelectriclike double polarization hysteresis loops in multiferroic HoMnO3 thin films below the ferroelectric Curie temperature. This intriguing phenomenon is attributed to the domain pinning by defect dipoles which were…
In contrast to ordinary ferroelectrics where the temperature, Tm, of the permittivity maximum monotonically increases with bias field, E, in (1-x)PbMg1/3Nb2/3O3-(x)PbTiO3 (0<x<0.35) single crystals, Tm was found to remain constant or…
Ferroelectric-like metals are a relatively rare class of materials that have ferroelectric-like distortion and metallic conductivity. LiOsO$_3$ is the first demonstrated and the most investigated ferroelectric-like metal. The presence of…
Despite the technological significance of the tetragonal PbTiO3 for the piezoelectric transducer industry, its high pressure behaviour is quite controversial as two entirely different scenarios, involving pressure induced (1) morphotropic…
Single-crystalline ferroelectric (FE) perovskites show a large electrocaloric effect at electric field-induced phase transitions, promising for solid-state cooling technologies. However, paraelectric-FE transition temperatures are often too…
Antiferroelectrics attract broad attention due to their unusual physical characteristics, chief among which is the double-hysteresis loop that separates their antipolar ground state from the voltage-induced polar phase, which is promising…
In this work we analyze the finite-size effects on the structural properties and on the polarization of the rhombohedral phase of HfO$_2$ subjected to a biaxial compressive strain. We show how the presence of surface charges affects the…
The prototypical antiferroelectric PbZrO$_3$ has several unsettled questions, such as the nature of the antiferroelectric transition, possible intermediate phase and the microscopic origin of the Pbam ground state. Using first principles,…
We use first-principles calculations to investigate the interplay between strain and the charge state of point defect impurities in complex oxides. Our work is motivated by recent interest in using defects as active elements to provide…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
A salient feature of topological phases are surface states and many of the widely studied physical properties are directly tied to their existence. Although less explored, a variety of topological phases can however similarly be…
A disordered material that cannot relax to equilibrium, such as an amorphous or glassy solid, responds to deformation in a way that depends on its past. In experiments we train a 2D athermal amorphous solid with oscillatory shear, and show…
We have proposed the phenomenological description of dielectric hysteresis loops in ferroelectric semiconductors with charged defects and prevailing extrinsic conductivity. Exactly we have modified Landau-Ginsburg approach and shown that…
Recent interests towards novel functionalities arising at domain walls of ferroic materials naturally call for a microscopic understanding. To this end, first-principles calculations have been performed in order to provide solid evidence of…
Multiferroic oxides, such as BiFeO3, have garnered significant attention due to their coupled ferroelectric, magnetic, and elastic properties, offering exciting opportunities for multifunctional device applications. Controlling phase…
Oxygen octahedra tilting is a common structural phenomenon in perovskites and has been subject of intensive studies, particularly in rhombohedral Pb(Zr,Ti)O3 (PZT). Early reports suggest that the tilted octahedra may strongly affect the…
Defects usually play an important role in tuning and modifying various properties of semiconducting or insulating materials. Therefore we study the impact of point and line defects on the electronic structure and optical properties of MoS2…