Related papers: Efficient local atomic cluster expansion for BaTiO…
Ferroelectric switching governs the functional properties of ferroelectric perovskites. It is widely accepted that this switching depends on domain nucleation and pinning and that these processes can be controlled by the defect structure.…
Transition-metal dichalcogenides containing tellurium anions show remarkable charge-lattice modulated structures and prominent interlayer character. Using cryogenic scanning transmission electron microscopy (STEM), we map the atomic-scale…
We compute E1 transitions and electric radii in the Beryllium-11 nucleus using an effective field theory that exploits the separation of scales in this halo system. We fix the leading-order parameters of the EFT from measured data on the…
In alloys cluster expansions (CE) are increasingly used to combine first-principles electronic-structure and Monte Carlo methods to predict thermodynamic properties. As a basis-set expansion in terms of lattice geometrical clusters and…
In this work, we study the thermo-mechanical behavior of metallic structures designed to significantly change shape in response to thermal stimuli. This behavior is achieved by arranging two metals with different coefficient of thermal…
Bose-Einstein condensates have been the subject of intense research in recent years due to their potential applications in quantum computing and many other areas. However, measuring the shape and size of out-of-equilibrium Bose-Einstein…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
Molecular dynamics simulations using empirical force fields (EFFs) are crucial for gaining fundamental insights into atomic structure and long timescale dynamics of Au nanoclusters with far-reaching applications in energy and devices. This…
The atomic cluster expansion (ACE) has been highly successful for the parameterisation of symmetric (invariant or equivariant) properties of many-particle systems. Here, we generalize its derivation to anti-symmetric functions. We show how…
Cold-atom interferometers with optical splitting and recombination use off-resonant laser beams to split a cloud of Bose-Einstein condensate (BEC) into two clouds that travel along different paths and are then recombined again using optical…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
A method to simulate local properties and processes in crystals with impurities via constructing cluster models within the frame of the compound-tunable embedding potential (CTEP) and highly-accurate {\it ab initio} relativistic…
Perovskite oxides are attractive for reactions in photo/electrocatalytic schemes, and extrinsic doping is a common strategy for tuning their properties. It is widely known that extrinsic dopants impact the structure and stability of…
We show that lattices with higher-order topology can support corner-localized bound states in the continuum (BICs). We propose a method for the direct identification of BICs in condensed matter settings and use it to demonstrate the…
The interplay between crystal electric field splitting of d states and Hund's rule exchange energy in cobalt-based perovskites offers a promising avenue for inducing spin-state transitions. This study reports a new body-centered tetragonal…
The Born effective charge tensors of Barium Titanate have been calculated for each of its 4 phases. Large effective charges of Ti and O, also predicted by shell model calculations and made plausible by a simplified model, reflect the…
The low-lying energy spectra of even-even tellurium isotopes near midshell have long been interpreted as `textbook' examples of vibrational collective motion. However, in many cases electric-quadrupole observables, which are a particularly…
The full phonon dispersion relations of lead titanate and lead zirconate in the cubic perovskite structure are computed using first-principles variational density-functional perturbation theory, with ab initio pseudopotentials and a…
The presence of small hematite (Fe2O3) clusters at low coverage on titanium dioxide (TiO2) surface has been observed to enhance photocatalytic activity, while excess loading of hematite is detrimental. We conduct a comprehensive density…
Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches…