Related papers: Diverse polymorphism in Ruddlesden-Popper chalcoge…
We study the structural evolution of Sr$_3$Ir$_2$O$_7$ as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from…
A numerical model of the Yarkovsky-O'Keefe-Radzievskii-Paddack (YORP) effect for objects defined in terms of a triangular mesh is described. The algorithm requires that each surface triangle can be handled independently, which implies the…
The magnetic properties of solids are typically analyzed in terms of Heisenberg models where the electronic structure is approximated by interacting localized spins. However, even in such models the evaluation of thermodynamic properties…
Lead halide perovskites have emerged as platforms for exciton-polaritonic studies at room temperature thanks to their excellent photoluminescence efficiency and synthetic versatility. In this work we find proof of strong exciton-photon…
Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH3NH3PbI3 with a…
The family of MAX phases and their derivative MXenes are continuously growing in terms of both crystalline and composition varieties. In the last couple of years, several breakthroughs have been achieved that boosted the synthesis of novel…
Over 85% of all chemical industry products are made using catalysts, with the overwhelming majority of these employing heterogeneous catalysts functioning at the gas-solid interface. Consequently, optimizing catalytic reactor design…
The development of nanocomposites relies on structure-property relations, which necessitate multiscale modeling approaches. This study presents a modelling framework that exploits mesoscopic models to predict the thermal and mechanical…
A system with equal number of positive and negative charges confined in a box with a small but finite thickness is modeled as a function of temperature using mesoscale numerical simulations, for various values of the charges. The Coulomb…
A recent $J. Am. Chem. Soc.$ Article (DOI: 10.1021/jacs.3c13094) details a pressure-temperature ($P$-$T$) phase diagram for the Ruddlesden-Popper bilayer nickelate La$_3$Ni$_2$O$_7$ (LNO-2222) using synchrotron X-ray diffraction. This study…
The rhombohedral (r) polytypes of transition metal dichalcogenides (TMDs) constitute a novel class of two-dimensional ferroelectric materials, where lateral shifts between parallel layers induce reversible out-of-plane polarization. This…
Tin-chalcogenides SnX (X = Te, Se and S) have been arousing research interest due to their thermoelectric physical properties. The two-dimensional (2D) counterparts, which are expected to enhance the property, nevertheless, have not been…
2D conjugated polyphthalocyanines can be obtained as two distinctly different types of material with specific molecular structures and different morphological properties. It was believed that the temperature is the key factor affecting the…
Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…
Molten salts are promising candidates in numerous clean energy applications, where challenges in experimental methods limit knowledge of their safety-critical temperature-properties correlations. Herein, we developed and employed machine…
Buildup and switching mechanisms of solitons in complex nonlinear systems are fundamentally important dynamical regimes. Using a novel strongly nonlinear optical system,the work reveals a new buildup scenario for soliton molecules , which…
The existence of approximately 30 noncentrosymmetric metals (NCSM) suggests a contraindication between crystal structures without inversion symmetry and metallic behavior. Those containing oxygen are especially scarce. Here we propose and…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…
The discovery of ambient-pressure nickelate high-temperature superconductivity provides a new platform for probing the underlying superconducting mechanisms. However, the thermodynamic metastability of Ruddlesden-Popper nickelates…
Luminescence thermometry has been extensively exploited in the last decades both from the fundamental and applied point of views. The application of photoluminescent nanoparticles on the microscopic level based on rare-earth doped (RED)…