相关论文: Dynamical Disorder in the Mesophase Ferroelectric …

We show that room temperature resistivity of Ba0.5Sr1.5Zn2Fe12O22 single crystals increases by more than three orders of magnitude upon being subjected to optimized heat treatments. The increase in the resistivity allows the determination…

By means of NMR experiment and MD computer simulation we investigate the dynamical properties of a chloroadamantane orientationally disordered crystal. We find a plastic-plastic dynamical transition at T_x ~ 330 K in the pico-nanosecond…

The majority of magnetoelectric crystals show complex temperature-magnetic field or temperature-pressure phase diagrams with alternating antiferromagnetic incommensurate, magnetoelectric, and commensurate phases. Such phase diagrams occur…

A stochastic model of electric field-driven polarization reversal in orthorhombic ferroelectrics is advanced, providing a description of their temporal electromechanical response. The theory accounts for all possible parallel and sequential…

Liquid crystals establish a nearly unique combination of thermodynamic, hydrodynamic, and topological behavior. This poses a challenge to their theoretical understanding and modeling. The arena where these effects come together is the…

Oxygen-deficient layered perovskite YBaCuFeO$_{5}$ (YBCFO) is one rare type-II multiferroic material where ferroelectricity, driven by incommensurate spiral magnetic order, is believed to be achievable up to temperatures higher than room…

The metastable nature of the ferroelectric phase of HfO$_2$ is a significant impediment to its industrial application as a functional ferroelectric material. In fact, no polar phases exist in the bulk phase diagram of HfO$_2$, which shows a…

The ferroelectric nematic phase (NF) is a recently discovered phase of matter in which the orientational order of the conventional nematic liquid crystal state is augmented with polar order. Atomistic simulations suggest that the polar NF…

Mesoscale patterns as observed, e.g., in ferromagnets, ferroelectrics, superconductors, mono-molecular films, or block-copolymers, reflect spatial variations of a pertinent order parameter at length- and time-scales that may be described…

The question on the dominant driving mechanism (displacive or order-disorder) at each structural phase transition of KNbO3 is investigated by means of molecular dynamics simulations. To this purpose, we first develop a shell model by…

The recently discovered heliconical ferroelectric nematic (NTBF) phase is a unique example of spontaneous chiral symmetry breaking in a proper ferroelectric fluid. In this study, we investigate four homologous series of mesogenic compounds,…

Complex strain status can exist in 2D materials during their synthesis process, resulting in significant impacts on the physical and chemical properties. Despite their prevalence in experiments, their influence on the material properties…

Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…

We study the spin-density-wave instabilities in the quasi-one-dimensional conductor (TMTSF)_2ClO_4. The orientational order of the anions ClO_4 doubles the unit cell and leads to the presence of two electrnic bands at the Fermi level. From…

Within the broad class of multiferroics (compounds showing a coexistence of magnetism and ferroelectricity), we focus on the subclass of "improper electronic ferroelectrics", i.e. correlated materials where electronic degrees of freedom…

Ferroelectricity usually fades away when materials are thinned down below a critical value. Employing the first-principles density functional theory and modern theory of polarization, we show that the unique ionic-potential anharmonicity…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

Ferrimagnetic spinel materials of formula AB2X4, where A and B are transition metals and X is oxygen or sulphur, hold promise for the realization of multiferroic characteristics. In this work, we report synthesis of spinel CoMn2O4 and…

We show that in presence of a deformable lattice potential, the nature of the disorder-driven metal-insulator transition (MIT) is fundamentally changed with respect to the non-interacting (Anderson) scenario. For strong disorder, even a…

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…