相关论文: Identifying the ground state structures of point d…
The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the…
We formulate a model for a point defect embedded in a homogeneous multilattice crystal with an empirical interatomic potential interaction. Under a natural, phonon stability assumption we quantify the decay of the long-range elastic fields…
Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering…
Recent advances in scanning transmission electron and scanning tunneling microscopies allow researchers to measure materials structural and electronic properties, such as atomic displacements and charge density modulations, at an Angstrom…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
The recent development of bootstrap methods based on semidefinite relaxations of positivity constraints has enabled rigorous two-sided bounds on local observables directly in the thermodynamic limit. However, these bounds inevitably become…
Many systems in nature and the synthetic world involve ordered arrangements of units on two-dimensional surfaces. We review here the fundamental role payed by both the topology of the underlying surface and its detailed curvature. Topology…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
Crystalline materials, such as metals and semiconductors, nearly always contain a special defect type called dislocation. This defect decisively determines many important material properties, e.g., strength, fracture toughness, or…
Plasmonic crystals are well known to have band structure including a bandgap, enabling the control of surface plasmon propagation and confinement. The band dispersion relation of bulk crystals has been generally measured by…
Conical surfaces, with a delta function of Gaussian curvature at the apex, are perhaps the simplest example of geometric frustration. We study two-dimensional liquid crystals with $p$-fold rotational symmetry ($p$-atics) on the surfaces of…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
Numerical simulations of crystal defects are necessarily restricted to finite computational domains, supplying artificial boundary conditions that emulate the effect of embedding the defect in an effectively infinite crystalline…
Predictions of observable properties by density-functional theory calculations (DFT) are used increasingly often in experimental condensed-matter physics and materials engineering as data. These predictions are used to analyze recent…
Most AI-for-Materials research to date has focused on ideal crystals, whereas real-world materials inevitably contain defects that play a critical role in modern functional technologies. The defects break geometric symmetry and increase…
We investigate the effects of topological defects (dislocations) to the ground state of the solid-on-solid (SOS) model on a simple cubic disordered substrate utilizing the min-cost-flow algorithm from combinatorial optimization. The…
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessary in thermodynamic equilibrium spontaneous defect formation…
Two-dimensional (2D) materials display nanoscale dynamic ripples that significantly impact their properties. Defects within the crystal lattice are the elementary building blocks to tailor the material's morphology. While some studies have…
Defects in the atomic structure of crystalline materials may spawn electronic bound states, known as \emph{defect states}, which decay rapidly away from the defect. Simplified models of defect states typically assume the defect is…