Related papers: Elucidating the High-Pressure Phases of MAPbBr3 Us…
Hybrid molecular ferroelectrics with orientationally disordered mesophases offer significant promise as lead-free alternatives to traditional inorganic ferroelectrics owing to properties such as room temperature ferroelectricity, low-energy…
In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at…
Transition metal oxide perovskites are an ideal platform for exploring the interplay between spin, orbital, charge and lattice degrees of freedom. Among them, \ce{LaVO3} has been extensively studied in heterostructures and superlattices,…
We investigate the superconducting ternary lithium borohydride phase diagram at pressures of 0 and 200$\,$GPa using methods for evolutionary crystal structure prediction and linear-response calculations for the electron-phonon coupling. Our…
Metasurfaces, consisting of large arrays of interacting subwavelength scatterers, pose significant challenges for general-purpose computational methods due to their large electric dimensions and multiscale nature. This paper introduces an…
Metal halide perovskites (MHPs) have attracted significant attention owing to their simple manufacturing process and unique optoelectronic properties. Their reversible electrical or optical properties changes in response to oxidizing or…
The mechanisms behind the exceptional photovoltaic properties of the metallorganic perovskites are still debated, and include a ferroelectric (FE) state from the ordering of the electric dipoles of the organic molecules. We present the…
We report high-pressure magnetization and $^{35}$Cl NMR studies on $\alpha$-RuCl$_3$ with pressure up to 1.5~GPa. At low pressures, the magnetic ordering is identified by both the magnetization data and the NMR data, where the $T_N$ shows a…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
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 high-pressure behavior of 3D metal halide chalcogenides (MHPs) has been widely studied. In the field of high-pressure technology, the studies on 3D MHPs have focused on the structural and optical properties, where the optical properties…
Systems supporting exciton-polaritons represent solid-state optical platforms with a strong built-in optical nonlinearity provided by exciton-exciton interactions. In conventional semiconductors with hydrogen-like excitons the nonlinearity…
The symmetric studies on the structure-property relationship of the unpoled and poled states of 0.67BiFeO3-0.33BaTiO3 (0.67BF-0.33BT) were conducted to understand the origin of the morphotropic phase boundary (MPB) in BF-BT. A typical…
In this paper we perform a high-pressure study of fergusonite-type HoNbO4. Powder x-ray diffraction experiments and ab initio density-functional theory simulations provide evidence of a phase transition at 18.9(1.1) GPa from the monoclinic…
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…
Recent predictions of metastable high-temperature hydride superconductors give hope that superconductivity at ambient conditions is within reach. In this work, we predict RbPH$_3$ as a new compound with a superconducting critical…
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…
At ambient pressure (P) and below 5.5 K, olivine-type Mn2GeO4 hosts a multiferroic (MF) phase where a multicomponent, i.e., multi-k magnetic order generates spontaneous ferromagnetism and ferroelectricity (FE) along the c axis. Under high P…
In this work, we compare existing non-polarizable force fields developed to study the solid or solution phases of hybrid organic-inorganic halide perovskites with the AMOEBA polarizable force field. The aim is to test whether more…
The Local Density Approximation combined with Dynamical Mean-Field Theory (LDA+DMFT method) is applied to the study of the paramagnetic and magnetically ordered phases of hematite Fe$_2$O$_3$ as a function of volume. As the volume is…