Related papers: Designing ABO3 crystal structure with Lennard-Jone…
To enable new nonlinear responses, metamaterials are created by organizing structural units (meta-atoms) which are typically on the scale of about a hundred nanometers. However, truly altering atomic symmetry and enabling new nonlinear…
Scanning Transmission Electron Microscopy (STEM) has enabled mapping of atomic structures of solids with sub-pm precision, providing insight to the physics of ferroic phenomena and chemical expansion. However, only a subset of information…
We describe a lattice Boltzmann algorithm to simulate liquid crystal hydrodynamics in three dimensions. The equations of motion are written in terms of a tensor order parameter. This allows both the isotropic and the nematic phases to be…
Local configurational disorder can have a dominating role in the formation of macroscopic functional responses in strongly correlated materials. Here, we use entropy-stabilization synthesis to create single crystal epitaxial ABO3 perovskite…
Small displacement methods have been successfully used to calculate the lattice dynamical properties of crystals. It involves displacing atoms by a small amount in order to calculate the induced forces on all atoms in a supercell for the…
We investigate the thermodynamic properties of the ytterbium-based triangular lattice compound Ba3Yb(BO3)3. The results demonstrate the absence of any long-range ordering down to 56 mK. Analysis of the magnetization, susceptibility and…
Predicting crystal structures from chemical compositions is a fundamental challenge in materials discovery, complicated by complex 3D geometries that distinguish it from fields like protein folding. Here, we present Diffusion-based Crystal…
Understanding ionic transport in halide solid electrolytes is essential for advancing next-generation solid-state batteries. This work demonstrates the effectiveness of fine-tuning the Crystal Hamiltonian Graph Network (CHGNet) universal…
We propose here a method to generate random networked amorphous structure using only readily available short-range properties like bond lengths, bond angles and connectivity of the constituents. This method is a variant of Monte-Carlo (MC)…
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium…
By means of the offered analytical method the determinant relation for a phase velocities of elastic waves for an arbitrary propagation directions in a piezoelectric crystal are received. The phase velocities of three normal elastic waves…
We propose a fast and general predecision scheme for Metropolis Monte Carlo simulation of $d$-dimensional long-range interacting lattice models. For potentials of the form $V(r)=r^{-d-\sigma}$, this reduces the computational complexity from…
We numerically propose a scheme for realizing an all-optical femtosecond soliton diode based on a tailored heterojunction Bragg grating, which is designed by two spatially asymmetric chirped cholesteric liquid crystals. Our simulations…
Perovskite oxide heterostructures offer an important path forward for stabilizing and controlling low-dimensional magnetism. One of the guiding design principles for these materials systems is octahedral connectivity. In superlattices…
Extending to continuous potentials a cleaving wall molecular-dynamics simulation method recently developed for the hard-sphere system [Phys.Rev.Lett 85, 4751 (2000)], we calculate the crystal-melt interfacial free energies, $\gamma$, for a…
Calculation of band structure of three dimensional photonic crystals amounts to solving large-scale Maxwell eigenvalue problems, which are notoriously challenging due to high multiplicity of zero eigenvalue. In this paper, we try to address…
In many cases, the stability of complex structures in colloidal systems is enhanced by a competition between different length scales. Inspired by recent experiments on nanoparticles coated with polymers, we use Monte Carlo simulations to…
We applied synchrotron single-crystal X-ray diffraction in a diamond anvil cell at 48-51 GPa and first-principles theoretical calculations to study the crystal structure of solid atomic iodine at high pressure. We report the synthesis of…
A systematic computational study on the structural, electronic, bonding, and optical properties of orthorhombic ammonium azide (NH$_4$N$_3$) has been performed using planewave pseudopotential (PW-PP) method based on density functional…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…