Related papers: Elucidating the High-Pressure Phases of MAPbBr3 Us…
Using density functional theory, we investigate systematically mixed MA(Pb:Sn)X3 perovskites, where MA is CH3NH3+, and X is Cl, Br, or I. Ab initio calculations of the orthorhombic, tetragonal, and cubic perovskite phases show that the…
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…
The bandgap tunability of mixed-halide perovskites makes them promising candidates for light emitting diodes and tandem solar cells. However, illuminating mixed-halide perovskites results in the formation of segregated phases enriched in a…
The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase transitions by first-principles (FP) methods are typically…
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generate shallow electronic states. However, how these shallow…
Neutron diffraction measurements have been performed on the cubic compound PrPb3 in a [001] magnetic field to examine the quadrupolar ordering. Antiferromagnetic components with q=(1/2+-d 1/2 0), (1/2 1/2+-d 0) (d~1/8) are observed below…
Radiative turbulent mixing layers are expected to form pervasively at the phase boundaries in multiphase astrophysical systems. This inherently small scale structure is dynamically crucial because it directly regulates the mass, momentum…
Hybrid halide perovskites (HHPs) have attracted significant attention due to their remarkable optoelectronic properties that combine the advantages of low cost-effective fabrication methods of organic-inorganic materials. Notably,…
The dynamical behavior of field-induced ferroelectric phase transitions in compositions of PbMg1/3Nb2/3O3(1-x)-PbTiO3(x) (PMN-PT) near the morphotropic phase boundary (MPB) was investigated using several electric-field application…
Metal halide perovskites (MHPs) based phosphor-converted light-emitting diodes (pc-LEDs) are limited by the low MHP stability under storage/operation conditions. A few works have recently stablished the in-situ synthesis of MHPs into…
In hybrid perovskites, the organic molecules and inorganic frameworks exhibit distinct static and dynamic characteristics. Their coupling will lead to unprecedented phenomena, which have attracted wide research interests. In this paper, we…
Complete magnetoelectric (ME) phase diagrams of orthorhombic $R$MnO$_{3}$ with and without magnetic moments on the $R$ ions have been established. Three kinds of multiferroic ground states, the $ab$-cycloidal, the $bc$-cycloidal, and the…
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…
The hybrid organic-inorganic halide perovskite (HOIP), for example MAPbBr3, exhibits extended spin lifetime and apparent spin lifetime anisotropy in experiments. The underlying mechanisms of these phenomena remain illusive. By utilizing our…
Transition metal dihalides (MX$_2$, M= transition metal, X= halide) have attracted much attention recently due to their intriguing low-dimensional magnetic properties. Particular focus has been placed in this family in the context of…
With the support of hybrid-kinetic simulations and analytic theory, we describe the nonlinear behaviour of long-wavelength non-propagating (NP) modes and fast magnetosonic waves in high-$\beta$ collisionless plasmas, with particular…
High-pressure properties of MnPS$_3$ are investigated by using the hybrid functional, we report a spin-crossover pressure of 35 GPa consisting with experimental observation (30 GPa), less than half of existing report (63 GPa) using the…
We study the phase diagram of calcium fluoride (CaF2) under pressure using classical molecular dynamic simulations performed with a simple pairwise interatomic potential of the Born-Mayer-Huggings form. Our results obtained under conditions…
MgSiO_3-perovskite (MgPv) plays a crucial role in the Earth's lower mantle. This study combines deep-learning potential (DP) with density functional theory (DFT) to investigate the structural and elastic properties of MgPv under lower…
We investigate photoluminescence (PL) transitions of MAPbX$_{3}$ (X = I, Br and Cl) organic-inorganic hybrid perovskite single crystals under magnetic fields of up to 60 T. In these materials, sharp free-exciton transition peaks emerge at a…