相关论文: Point defect design in (Ba,Sr)TiO$_3$ -- an insigh…
In hybrid improper ferroelectric systems, polarization arises from the onset of successive nonpolar lattice modes. In this work, measurements and modeling were performed to determine the spatial symmetries of the phases involved in the…
At variance with structural ferroic phase transitions which give rise to macroscopic tensors coupled to macroscopic fields, criteria defining antiferroelectric (AFE) phase transitions are still under discussion due to the absence of…
We generalize the Fredrickson-Helfand theory of the microphase separation in symmetric diblock copolymer melts by taking into account the influence of a time-independent homogeneous electric field on the composition fluctuations within the…
Antiferroelectrics exhibit unique double-hysteresis polarization loops, which have garnered significant attention due to their potential applications such as energy storage, electromechanical transduction, as well as synapse devices.…
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…
We describe length and time rescaling across the paraelectric to ferroelectric phase transition in BaTiO$_3$. Small ferroelectric clusters are unable to grow in the paraelectric phase and exist for a short period of time only. The onset of…
Defects are crucial in determining a variety of material properties especially in low dimensions. In this work, we study point defects in monolayer alpha-phase Ruthenium (III) chloride (alpha-RuCl3), a promising candidate to realize quantum…
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…
By means of Monte Carlo simulation with local spin update Metropolis algorithm, we have elucidated non-equilibrium phase transition properties and stationary-state treatment of a disordered binary ferromagnetic alloy of the type…
It has been recently demonstrated that the magnetic state of FeRh can be controlled by electric fields in FeRh/BaTiO$_{\text{3}}$ heterostructures [R.O. Cherifi et al. Nature Mater. 13, 345 (2014)]. Voltage-controlled changes in the…
Traces of water can profoundly alter the dielectric response of functional oxides, yet such effects have remained largely unrecognized in systems where colossal dielectric behaviour has been widely reported. Here, we investigate the impact…
A phase field crystal model is used to investigate the mechanisms of formation and growth of early clusters in quenched/aged dilute binary alloys, a phenomenon typically outside the scope of molecular dynamics time scales. We show that…
As in such 2D systems as the XY model, topological (or singularity point) defects are thought to play a crucial role in the phase transitions of 3D spin systems. In double exchange (DE) ferromagnets, the conduction electrons are strongly…
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both…
We have conducted a detailed high-pressure (HP) investigation on $Eu-$doped $BaTiO_3$ using angle-resolved x-ray diffraction, Raman spectroscopy, dielectric permittivity and dc resistance measurements. The x-ray diffraction data analysis…
In condensed-matter systems, competition between ground states at phase boundaries can lead to significant changes in material properties under external stimuli, particularly when these ground states have different crystal symmetries. A key…
Electrostatic interactions play an important role in numerous self-assembly phenomena, including colloidal aggregation. Although colloids typically have a dielectric constant that differs from the surrounding solvent, the effective…
The strategic design of ferroelectric materials exhibiting robust and reversible spontaneous polarization remains a pivotal challenge in functional materials research. Here, A-site cation disorder engineering is employed in the n = 2…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
We study the impact of thermal hysteresis at the first-order structural/ferroelectric phase transitions on the electrocaloric response in bulk BaTiO$_3$ by performing molecular dynamics simulations for a first-principles-based effective…