Related papers: Determination of ferroelectric compositional phase…
This letter addresses basic questions concerning ferroelectric order in positionally disordered dipolar materials. Three models distinguished by dipole vectors which have one, two or three components are studied by computer simulation.…
Phase-field simulation (PFS) have revolutionized the understanding of domain structure and switching behavior in ferroelectric thin films and ceramics. Generally, PFS is based on solution of a (set) of Ginzburg-Landau equations for a…
We discuss ferroelectric phase transitions into single- and multidomain states in very thin films using continuous theory. It is shown that in nearly cubic ferroelectrics the domain state may survive down to atomic film thicknesses, unlike…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
The ferroelectric to paraelectric phase transition in LiTaO$_3$ and in pure as well as Mg doped LiNbO$_3$ is investigated theoretically by atomistic calculations in the framework of the density functional theory, as well as experimentally…
We report nearly single phase Pb(Zr0.14Ti0.56Ni0.30)O3-delta(PZTNi30) ferroelectric having large remanent polarization (15-30 {\mu}C/cm2), 0.3-0.4 V open circuit voltage (VOC), reduced band gap (direct 3.4 eV, and indirect 2.9 eV), large ON…
Composition-temperature phase diagrams are crucial for designing ferroelectric materials, however predicting them accurately remains challenging due to limited phase transformation data and the constraints of conventional methods. Here, we…
Perovskite solid solutions PbHfO3-PbSnO3 offer valuable opportunities for studying the formation mechsnisms of incommensurate phases, owing to the presence of an intermediate (between cubic and incommensurate) phase, which is stabilized in…
The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…
Relaxor ferrolectrics are important in technological applications due to a strong electromechanical response, energy storage capacity, electrocaloric effect, and pyroelectric energy conversion properties. Current efforts to discover and…
We present the analytical study of stability loss and evolution of domain structure in inhomogeneous ferroelectric and ferroelastic samples for exactly solvable models. The model assumes a short-circuited ferroelectric capacitor (free…
We used first-principles methods to perform a systematic search for potentially-stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic distortions that are most common among perovskite oxides, and…
We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning…
We have used quantum Monte Carlo methods to calculate the zero-temperature phase diagram of the two-dimensional homogeneous electron gas. We find a transition from a paramagnetic fluid to an antiferromagnetic triangular Wigner crystal at…
Materials tuned to the neighbourhood of a zero temperature phase transition often show the emergence of novel quantum phenomena. Much of the effort to study these new effects, like the breakdown of the conventional Fermi-liquid theory of…
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional…
Method of evaluating chemical shifts of X-ray emission lines for sufficiently heavy atoms (beginning from period 4 elements) in chemical compounds is developed. This method is based on the pseudopotential model and one-center restoration…
The choice of stabilization term is a critical component of the virtual element method (VEM). However, the theory of VEM provides only asymptotic guidance for selecting the stabilization term, which ensures convergence as the mesh size…