Related papers: Generalized Cubic Model for BaTiO$_3$-like Ferroel…
We present a first-principles study of model domain walls (DWs) in prototypic ferroelectric PbTiO3. At high temperature the DW structure is somewhat trivial, with atoms occupying high- symmetry positions. However, upon cooling the DW…
In the work, we investigated a generalized model of the fermionic lattice gas in the form of the extended Hubbard model with intersite Ising-like interactions (both antiferromagnetic and ferromagnetic) at the atomic limit on the triangular…
We show that, in periodically perturbed chaotic systems, Phase Synchronization appears, associated to a special type of stroboscopic map, in which not only averages quantities are equal to invariants of the perturbation, the angular…
A shell model for ferroelectric perovskites fitted to results of first-principles density functional theory (DFT) calculations is strongly affected by approximations made in the exchange-correlation functional within DFT, and in general not…
Critical behavior of the two-dimensional generalized $XY$ model involving solely nematic-like terms of the second, third and fourth orders is studied by Monte Carlo method. We find that such a system can undergo three successive phase…
We study a stacked triangular lattice Ising model with both intra- and inter-plane antiferromagnetic interactions in a field, by Monte Carlo simulation. We find only one phase transition from a paramagnetic to a partially disordered phase,…
We report the observation of a phase transition in a KTaO$_3$ crystal, corresponding to a paraelectric-to-ferroelectric transition. The crystal was placed inside a copper cavity to form a dielectric-loaded microwave cavity, and the…
The phonon spectrum of cubic cadmium metastannate and the crystal structures of its distorted phases were calculated from first principles within the density functional theory. It is shown that the phonon spectrum and the energy spectrum of…
Three types of orbits are theoretically possible in autonomous Hamiltonian systems with three degrees of freedom: fully chaotic (they only obey the energy integral), partially chaotic (they obey an additional isolating integral besides…
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 study the phase diagram of a system of $2\times2\times2$ hard cubes on a three dimensional cubic lattice. Using Monte Carlo simulations, we show that the system exhibits four different phases as the density of cubes is increased:…
The control of the in-plane domain evolution in ferroelectric thin films is not only critical to understanding ferroelectric phenomena but also to enabling functional device fabrication. However, in-plane polarized ferroelectric thin films…
We explore features of a 3D Fermi liquid near generalized Pomeranchuk instabilities using a tractable crossing symmetric equation method. We approach the instabilities from the ordered ferromagnetic phase. We find quantum multi-criticality…
A classical statistical model for the antiferromagnetic (AFM) ordering of the Cu-spins in the CuO_2 planes of reduced YBa_2Cu_3O_{6+x} type materials is presented. The magnetic phases considered are the experimentally observed…
Ground state of the periodic Anderson model on a cubic lattice is investigated by mean-field calculations, with focusing on the possibility of charge ordering. We show that three different charge-ordered phases appear at 3/2 filling, which…
We study the phases and phase transitions of a disordered one-dimensional quantum $q$-state clock Hamiltonian using large-scale Monte Carlo simulations. Making contact with earlier results, we confirm that the clean, translational invariant…
A mechanism for charge-ordered ferromagnetic phase in manganites is proposed. The mechanism is based on the double exchange in the presence of diagonal disorder. It is modeled by a combination of the Ising double-exchange and the…
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
We have investigated the dielectric properties of Gd$_{1-x}$Tb$_{x}$MnO$_{3}$ crystals in magnetic fields to clarify the crossover between two distinct ferroelectric phases, GdMnO$_{3}$-type (first-order displacive) and TbMnO$_{3}$-type…
A model of phase transitions with coupling between the order parameter and its gradient is proposed. It is shown, that this nonlinear model is suitable for the description of phase transitions accompanied by the formation of spatially…