相关论文: Identifying the ground state structures of point d…

In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…

The phenomenon of frustration, which gives rise to many fascinating phenomena, is conventionally associated with the topology of non-bipartite lattices, where nearest-neighbor (nn) interactions and global connectivity compete in the…

Scanning transmission electron microscopy (STEM) has become the technique of choice for quantitative characterization of atomic structure of materials, where the minute displacements of atomic columns from high-symmetry positions can be…

We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…

We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…

Two-dimensional (2D) materials are strongly affected by the dielectric environment including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluation of…

A survey is presented of the dynamic features of non-itinerant off-center defects in crystals, such as rotation-like reorientation of isolated species by either impurity or host ions. The occurrence of off-center displacements in…

With reduced degrees of freedom, structural defects are expected to play a greater role in two-dimensional materials in comparison to their bulk counterparts. In particular, mechanical strength, electronic properties, and chemical…

Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most stable defect geometries. However, global structure searching…

Point defects are ubiquitous in two dimensional crystals and play a fundamental role in determining their mechanical and thermodynamical properties. When crystals are formed on a curved background, finite length grain boundaries (scars) are…

Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…

Topological defects play a fundamental role in the investigation of symmetries in quantum field theories. For conformal field theories in two space-time dimensions, it is possible to construct these defects using lattice models allowing…

In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". Deviation from this condition is indicative of poor…

We generalize, and then use, a recently introduced formalism to study thermal fluctuations of atomic displacements in several two and three dimensional crystals. We study both close packed as well as open crystals with multi atom bases.…

There are two prominent applications of the mathematical concept of topology to the physics of materials: band topology, which classifies different topological insulators and semimetals, and topological defects that represent immutable…

We report a comprehensive analysis of the ground state properties of axisymmetric toroidal crystals based on the elastic theory of defects on curved substrates. The ground state is analyzed as a function of the aspect ratio of the torus,…

Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…

The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…

The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…

Point-like topological defects are singular configurations that occur in a variety of in and out of equilibrium systems with two-dimensional orientational order. As they are associated with a nonzero circuitation condition, the presence of…