Related papers: Molecular dynamics simulation of the ferroelectric…
The role of layer disorder is important in establishing the topological phases of MoTe${_2}$. A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic…
The phase transition in a 3D array of classical anharmonic oscillators with harmonic nearest-neighbour coupling (discrete $\phi^4$ model) is studied by Monte Carlo (MC) simulations and by analytical methods. The model allows to choose a…
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…
Ferroelectricity in BaTiO3 was observed nearly eighty years ago, but the mechanism underlying its ferroelectric-paraelectric phase transition remains elusive. The order-disorder transition has been recognized as playing a critical role,…
A four-state model is proposed for description of the sequence of phase transitions in ferroelectric crystals of DMAGaS and DMAAlS type. The ordering processes in the subsystems of DMA groups are considered as a main reason of such…
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.…
GeTe is a prototypical phase change material of high interest for applications in optical and electronic non-volatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN)…
The two dimensional ferromagnetic Ising model in the presence of a propagating magnetic field wave (with well defined frequency and wavelength) is studied by Mone Carlo simulation. This study differs from all of the earlier studies done so…
We present a simple theory for structural transitions in displacive ferroelectrics of the perovskite type. In our theory, the competition between the elastic energy cost for the displacement of the homopolar ion from the centrosymmetric…
Combined static and molecular dynamics first-principles calculations are used to identify a direct structural link between the metastable crystalline and amorphous phases of Ge2Sb2Te5. We find that the phase transition is driven by the…
The classification of structural phase transitions as displacive or order-disorder in character is usually based on spectroscopic data above the transition. We use single crystal x-ray diffraction to investigate structural correlations in…
The intrinsic nature of glass states and glass transitions at the atomic scale remain a fundamental open question in condensed-matter physics and materials science. By combining femtosecond electron diffraction with time-dependent…
Deviations of molecular shapes from spherical symmetry may give rise to a variety of novel phenomena, including their dynamic behavior. It has recently been predicted [Mazza \textit{et al}. Phys. Rev. Lett. \textbf{105}, 227802 (2010)] that…
The structure of amorphous Cu$_2$GeTe$_3$ is investigated by a combination of anomalous x-ray scattering and extended x-ray absorption fine structure experiments. The experimental data are analyzed with a reverse Monte Carlo modeling…
The family of molecular conductors TMTTF/TMTSF-X demonstrates almost all known electronic phases in parallel with a set of weak structural modifications of anion ordering and mysterious structureless transitions. Only in early 2000's their…
The distinctive characteristics of water, evident in its thermodynamic anomalies, have implications across disciplines from biology to geophysics. Considered a valid hypothesis to rationalize its unique properties, a liquid-liquid phase…
We present theory and simulation of simultaneous chemical demixing and phase ordering in a polymer-liquid crystal mixture in conditions where isotropic-isotropic phase separation is metastable with respect to isotropic-nematic phase…
The mechanical response of solids depends on temperature because the way atoms and molecules respond collectively to deformation is affected at various levels by thermal motion. This is a fundamental problem of solid state science and plays…
The ferroelectric nematic phase (N$_{\text{F}}$) has quickly become the most studied system in liquid crystal research. In this work, we investigate the origin of such polar structure by studying a compound for which the N$_{\text{F}}$…
Layered transition metal dichalcogenides MoTe$_2$ and WTe$_2$ share almost similar lattice constants as well as topological electronic properties except their structural phase transitions. While the former shows a first-order phase…