相关论文: Dynamical Disorder in the Mesophase Ferroelectric …
Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
Ferroelectric materials with switchable spontaneous polarization underpin non-volatile memories, transistors, sensors, and emerging neuromorphic chips. Their performance and stability are governed by polarization dynamics and domain…
The discovery of ferroelectricity in HfO$_2$-based thin films opens up new opportunities for using this silicon-compatible ferroelectric to realize low-power logic circuits and high-density non-volatile memories. The functional performances…
Electric field-induced studies, including phase transition and polarization hysteresis, for ferroelectric HfO2 at the atomic scale are critical since they can largely affect its application in ferroelectric and dielectric devices. However,…
The discovery of two-dimensional (2D) ferroelectrics with switchable out-of-plane polarization such as monolayer $\alpha$-In$_2$Se$_3$ offers a new avenue for ultrathin high-density ferroelectric-based nanoelectronics such as ferroelectric…
Noncollinear dipole textures greatly extend the scientific merits and application perspective of ferroic materials. In fact, noncollinear spin textures have been well recognized as one of the core issues of condensed matter, e.g.…
Competing interactions and geometric frustration provide favourable conditions for exotic states of matter. Such competition often causes multiple phase transitions as a function of temperature and can lead to magnetic structures that break…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…
By using broadband linear and nonlinear dielectric spectroscopy we studied the magnetoelectric dynamics in the chiral antiferromagnet MnWO4. In the multiferroic phase the dielectric response is dominated by the dynamics of domains and…
Dimethylammonium magnesium formate, [(CH$_3$)$_2$NH$_2$][Mg(HCOO)$_3$] or DMAMgF, is a model to study high temperature hybrid perovskite-like dielectrics. This compound displays a phase transition from para to ferroelectric at about 260~K.…
The molecular compound (NH4)2[FeCl5(H2O)] is a type-II multiferroic material, in which incommensurate cycloidal order directly induces ferroelectric polarization. The multiferroic domain kinetics in (NH4)2[FeCl5(H2O)] were studied by…
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…
Fluid ferroelectrics, a recently discovered class of liquid crystals that exhibit switchable, long-range polar order, offer opportunities in ultrafast electro-optic technologies, responsive soft matter, and next-generation energy materials.…
Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investigated by the DFT+U method, typically in their ground state…
Fluid molecular ferroelectrics are a new class of organic materials where ferroelectricity is found in conjunction with 3D fluidity whilst still retaining spontaneous polarization values comparable to their traditional solid state…
We study the dynamics of inorganic antiferroelectric nanoclusters formed during an order-disorder transition and demonstrate the coexistence of the two phases in a region of 2-3 K around the transition temperature TN~215 K. Single crystals…
This work examines challenges associated with the accuracy of machine-learned force fields (MLFFs) for bulk solid and liquid phases of d-block elements. In exhaustive detail, we contrast the performance of force, energy, and stress…
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…