Related papers: Crystal-Structure Matches in Solid-Solid Phase Tra…
The Skyrme crystal, a solution of the Skyrme model, is the lowest energy-per-charge configuration of skyrmions seen so far. Our numerical investigations show that, as the period in various space directions is changed, one obtains various…
The evolution of the atomic structures of the combinatorial library of Sm-substituted thin film BiFeO3 along the phase transition boundary from the ferroelectric rhombohedral phase to the non-ferroelectric orthorhombic phase is explored…
We investigate the properties of multidimensional parity-time symmetric periodic systems whose non-Hermitian periodicity is an integer multiple of the underlying Hermitian system's periodicity. This creates a natural set of degeneracies…
We present a theory for the ab-initio computation of NMR chemical shifts (sigma) in condensed matter systems, using periodic boundary conditions. Our approach can be applied to periodic systems such as crystals, surfaces, or polymers and,…
We propose a continuum tensorial model for chiral smectic C (SmC$^*$) liquid crystals using a tensor-valued order parameter $\mathbf{Q}$ to describe orientational order and a real-valued order parameter $\delta\rho$ to capture layer…
Despite the fundamental importance of solid--solid transitions for metallurgy, ceramics, earth science, reconfigurable materials, and colloidal matter, the details of how materials transform between two solid structures are poorly…
It is common for the local inversion symmetry to break in crystals, even though the whole crystal has global inversion symmetry. This local inversion symmetry breaking allows for a local Dzyaloshinsky-Moriya interaction (DMI) in magnetic…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
The stability of a magnetic skyrmion crystal in a centrosymmetric orthorhombic lattice system is numerically investigated. By performing the simulated annealing for an effective spin model with the momentum-resolved interaction on a…
Periodic frameworks with crystallographic symmetry are investigated from the perspective of a general deformation theory of periodic bar-and-joint structures in $R^d$. It is shown that natural parametrizations provide affine section…
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for…
Serpentine minerals are important components of metamorphic rocks and promising geo-materials for nanotechnology. Lizardite, the most abundant serpentine mineral, can be transformed into chlorite during metamorphism. This intriguing phase…
Inorganic crystals are periodic, highly-symmetric arrangements of atoms in three-dimensional space. Their structures are constrained by the symmetry operations of a crystallographic \emph{space group} and restricted to lie in specific…
Quasicrystals are aperiodically ordered solids that exhibit long-range order without translational periodicity, bridging the gap between crystalline and amorphous materials. Due to their lack of translational periodicity, information on…
Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal-organic frameworks, such as MIL-53. We present a multiscale physical…
In this article we study properties of isospin asymmetric nuclear matter in the generalized Skyrme model. This is achieved by canonically quantizing the isospin collective degrees of freedom of the recently found multi-wall skyrmion…
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…
The problem addressed here can be concisely formulated as follows: given a stable surface orientation with a known reconstruction and given a direction in the plane of this surface, find the atomic structure of the steps oriented along that…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
We investigate one-dimensional periodic chains of alternate type of particles interacting through mirror symmetric potentials. The optimality of the equidistant configuration at fixed density -- also called crystallization -- is shown in…