相关论文: Sr-induced dipole scatter in BST: Insights from MD…
In twisted transition metal dichalcogenides (tTMDs), atomic reconstruction gives rise to moir\'e domains with alternating ferroelectric polarization, whose domain size and overall electric dipole moment are tunable by an out-of-plane…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
When the atomic layers in a non-centrosymmetric van der Waals structure slide against each other, the interfacial charge transfer results in a reversal of the structures spontaneous polarization. This phenomenon is known as sliding…
A theory to describe the dielectric anomalies and the ferroelectric phase transition induced by oxygen isotope replacement in SrTiO$_3$ is developed. The proposed model gives consistent explanation between apparently contradictory…
We use the self-consistent harmonic approximation (SSCHA) with machine learning interatomic potentials to calculate the effect of $^{18}$O substitution on the properties of quantum paraelectric SrTiO$_3$ (STO). We find that calculations…
Many dipolar topological structures have been experimentally demonstrated in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices, such as flux-closure, vortice, and skyrmion. In this work, we employ deep potential molecular dynamics (MD) to…
Refractory body-centered cubic (BCC) metals and alloys are of extraordinary importance in modern technological and structural applications. However, their wider adoption in science and technology is severely restricted by low-temperature…
Ferroelasticity describes a phenomenon in which a material exhibits two or more equally stable orientation variants and can be switched from one form to another under an applied stress. Recent works have demonstrated that two-dimensional…
A stochastic model for polarization switching in tetragonal ferroelectric ceramics is introduced, which includes sequential 90{\deg}- and parallel 180{\deg}-switching processes and accounts for the dispersion of characteristic switching…
We demonstrate that sliding motion between two layers of the newly discovered ferroelectric and topologically trivial bismuth (Bi) monolayer [Nature 617, 67 (2023)] can induce a sequence of topological phase transitions, alternating between…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
In ferroelectricity, atomic-scale dipole moments interact collectively to produce strong electro-mechanical coupling and switchable macroscopic polarization. Hence, the functionality of ferroelectrics emerges at a solid-solid phase…
Ferroelectric and multiferroic materials form an important class of functional materials. Over the last twenty years, first-principles-based effective Hamiltonian approaches have been successfully developed to simulate these materials. In…
A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…
By using a dual vortex method, we study phases such as superfluid, solids, supersolids and quantum phase transitions in a unified scheme in extended boson Hubbard models at and slightly away from half filling on bipartite optical lattices…
Twisted heterostructures of two-dimensional crystals can create a moir\'{e} landscape, which can change the properties of it's parent crystals. However, the reproducibility of manual stacking is far from perfect. Here, the alternated…
The effect of Sr doping in BaTiO3 (BTO) with nominal compositions Ba0.80Sr0.20TiO3 (BSTO) have been explored in its structural, lattice vibration, dielectric, ferroelectric and electrocaloric properties. The temperature dependent dielectric…
We describe the static dielectric response of ferroelastic-dielectric microcomposites. Dependence on temperature, pressure and concentration is considered for temperatures in the paraelastic transition. In recent years there has been…
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…
Defect chemistry, strain, and structural, magnetic and electronic degrees of freedom constitute a rich space for the design of functional properties in transition metal oxides. Here, we show that it is possible to engineer polarity and…