相关论文: Sr-induced dipole scatter in BST: Insights from MD…
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…
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.…
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within…
Recent experimental progresses have demonstrated the great potential of electronic and excitonic moir\'e superlattices in transition metal dichalcogenides (TMDs) for quantum many-body simulations and quantum optics applications. Here we…
Domain boundaries in ferroelectric materials exhibit rich and diverse physical properties distinct from their parent materials and have been proposed for novel applications in nanoelectronics and quantum information technology. Due to their…
Two-dimensional (2D) ferroelectrics, which is rare in nature, enable high-density non-volatile memory with low energy consumption. Here, we propose a theory of bilayer stacking ferroelectricity (BSF), in which, two stacked layers of the…
Composites of ferroelectric and paraelectric perovskites have attracted a lot of attention due to their application potential in energy storage as well as novel computing and memory devices. So far the main focus of research has been on…
Dielectric spectra are typically obtained in molecular dynamics (MD) simulations by analyzing the fluctuations, in the absence of an applied electric field, of the total dipole moment of the simulation box. We compare this standard method…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
Halide perovskites are a promising class of materials for optoelectronic applications, due to their excellent optoelectronic performance. However, they suffer several dynamical degradation problems, the characterization of which is…
Cobalt oxides have long been understood to display intriguing phenomena known as spin-state crossovers, where the cobalt ion spin changes vs. temperature, pressure, etc. A very different situation was recently uncovered in…
Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric…
Twisted heterostructures of two-dimensional crystals offer almost unlimited scope for the design of novel metamaterials. Here we demonstrate a room-temperature ferroelectric semiconductor that is assembled using mono- or few- layer MoS2.…
Based on molecular dynamics simulations of a lithium metasilicate glass we study the potential of bond valence sum calculations to identify sites and diffusion pathways of mobile Li ions in a glassy silicate network. We find that the bond…
Materials combining electrically switchable ferroelectricity and tunable topological states hold significant promise for advancing both foundamental quantum phenomena and innovative device architectures. Here, we employ first-principles…
The microscopic coexistence of ferroelectricity and ferromagnetism in solids remains a fundamental challenge in condensed matter physics, with far-reaching implications for multifunctional materials and next-generation electronic devices.…
Measurements of ferroelectric polarization and dielectric constant were done on $R$Mn$_2$O$_5$ ($R$=Tb, Dy, and Ho) with applied hydrostatic pressures of up to 18 kbar. At ambient pressure, distinctive anomalies were observed in the…
Ferroelectric materials exhibit a switchable, spontaneous polarization at the unit cell level--an attractive property utilized in many emerging technologies including, among others, high-density memory storage, low-power transistors, and…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
The last few decades has seen the rapid growth of interest in the bulk perovskite-type transition metal oxides SrVO$_3$ and SrTiO$_3$. The electronic configuration of these perovskites differs by one electron associated to the transition…