Related papers: Crystallography under external electric field
We re-examine the problem of the dielectric response of highly polar liquids such as water in confinement between two walls using a simple two-variable density functional theory involving number and polarisation densities. In the…
Surprising asymmetry in the local electromechanical response across a single antiparallel ferroelectric domain wall is reported. Piezoelectric force microscopy is used to investigate both the in-plane and out-of- plane electromechanical…
We study the magnetic field dependence of the dielectric response of large cylindrical molecules such as nanotubes. When a field-induced level crossing takes place, an applied electric field causes a linear instead of the usual quadratic…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
The diffraction technique is widely used in the determination of crystal structures and is one of the bases for the modern science and technology. All related structure determination methods are based on the assumption that perfect single…
Material properties strongly depend on the nature and concentration of defects. Characterizing these features may require nano- to atomic-scale resolution to establish structure-property relationships. 4D-STEM, a technique where diffraction…
In situ electron microscopy is a key tool for understanding the mechanisms driving novel phenomena in 2D structures. Unfortunately, due to various practical challenges, technologically relevant 2D heterostructures prove challenging to…
We report the first investigation of the piezoelectric response on a nanoscale in the poled ferroelectric crystals with engineered configuration of domains. Piezoresponse force microscopy of tetragonal 0.63PMN-0.37PT relaxor-based…
Three-dimensional electron diffraction (3DED) is a powerful technique providing for crystal structure solutions of sub-micron sized crystals too small for structure determination via X-ray techniques. The entry requirement, however, of a…
We introduce a field theoretic formalism enabling the direct study of dislocation and interstitial dynamics. Explicit expressions for the energies of such defects are given. We provide links to earlier numerical, discrete elastic, time…
We present spherical analysis of electron backscatter diffraction (EBSD) patterns with two new algorithms: (1) band localisation and band profile analysis using the spherical Radon transform; (2) orientation determination using spherical…
Amorphous solids exhibit structural short-range order despite lacking long-range crystalline order, with this structural descriptor found to be important for determining mechanical properties. Nanobeam electron diffraction offers a…
We have studied the Stark effect in the soft x-ray region for various small molecules by calculating the field-dependent x-ray absorption spectra. This effect is explained in terms of the response of molecular orbitals (core and valence),…
Point defects such as interstitials, vacancies, and impurities in otherwise perfect crystals induce complex displacement fields that are of long-range nature. In the present paper we study numerically the response of a two-dimensional…
Proposals to determine biomolecular structures from diffraction experiments using femtosecond X-ray free-electron laser (XFEL) pulses involve a conflict between the incident brightness required to achieve diffraction-limited atomic…
Strong ($10^{10}$ V/m) electric fields capable of inducing atomic bond-breaking represent a powerful tool for surface chemistry. However, their exact effects are difficult to predict due to a lack of suitable tools to probe their associated…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
Emergent functionalities of structural and topological defects in ferroelectric materials underpin an extremely broad spectrum of applications ranging from domain wall electronics to high dielectric and electromechanical responses. Many of…
An unresolved issue in the theory of liquid crystals is the molecular basis of the electroclinic effect in the smectic-A phase. Recent x-ray scattering experiments suggest that, in a class of siloxane-containing liquid crystals, an electric…