Related papers: Direct observation of charge mediated lattice dist…
Generally displacement fields in the vicinity of voids were determined by the equations of theory of elasticity. Such a description has its disadvantages as it does not take into account the discrete atomic structure of materials and it…
In a one dimensional lattice thermal fluctuations destroy the long-range order making particles of the lattice move on a scale much larger than the lattice spacing. We discuss the assumption that this motion may be responsible for the…
Most properties of solid materials are defined by their internal electric field and charge density distributions which so far are difficult to measure with high spatial resolution. Especially for 2D materials, the atomic electric fields…
Understanding the nature of electrical conductivity, superconductivity and magnetism between layers of oxides is of immense importance for the design of electronic devices employing oxide heterostructures. We demonstrate that resonant…
New aspects of a relation between lattice and dislocation structures are examined within a physically transparent theoretical scheme. Predicted features originating from the lattice discreteness include: (i) multiple core dislocation…
During plastic deformation, metals change shape while continuously becoming stronger. The microscopic origin of these processes lies in the proliferation and movement of line defects, dislocations, and the subsequent self-organisation and…
We introduce a phenomenological theory of dislocation motion appropriate for two dimensional lattices. A coarse grained description is proposed that involves as primitive variables local lattice rotation and Burgers vector densities along…
Control of order-disorder phase transitions is a fundamental materials science challenge, underpinning the development of energy storage technologies such as solid oxide fuel cells and batteries, ultra-high temperature ceramics, and durable…
Dislocations are one-dimensional (1D) topological line defects where the lattice deviates from the perfect crystal structure. The presence of dislocations transcends condensed matter research and gives rise to a diverse range of emergent…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
Charge carrier localization in extended atomic systems has been described previously as being driven by disorder, point defects or distortions of the ionic lattice. Here we show for the first time by means of first-principles computations…
Transition-metal perovskite oxides exhibit a wide range of extraordinary but imperfectly understood phenomena. Charge, spin, orbital, and lattice degrees of freedom all undergo order-disorder transitions in regimes not far from where the…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…
We study fluctuations in plasmonic electroluminescence at the single-atom limit profiting from the precision of a low-temperature scanning tunneling microscope. First, we investigate the influence of a controlled single-atom transfer on the…
The purpose of this work is the development and determination of higher-order continuum-like kinematic measures which characterize discrete kinematic data obtained from experimental measurement (e.g., digital image correlation) or kinematic…
The atomic-level control achievable in artificially-structured oxide superlattices provides a unique opportunity to explore interface phases of matter including high-density 2D electron gases. Electronic-structure calculations show that the…
The intrinsic incommensurate charge density wave in metal-organic frameworks has remained elusive due to the lack of direct evidence linking atomic-scale structural modulation to macroscopic electronic properties. Using high-quality…
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.…
In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle…
Recent progress in studying the physics of amorphous solids has revealed that mechanical strains can be strongly screened by the formation of plastic events that are typically quadrupolar in nature. The theory stipulated that gradients in…