Related papers: Correlating 3D atomic defects and electronic prope…
Transition metal dichalcogenides (TMDs) attract significant attention as potential building blocks in next-generation electronic devices. On the other hand, a comprehensive understanding of how various defects affect local electronic…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
Two-dimensional crystals, single sheets of layered materials, often show distinct properties desired for optoelectronic applications, such as larger and direct band gaps, valley- and spinorbit effects. Being atomically thin, the low amount…
Even the best quality 2D materials have non-negligible concentrations of vacancies and impurities. It is critical to understand and quantify how defects change intrinsic properties, and use this knowledge to generate functionality. This…
Directed atomic fabrication using an aberration-corrected scanning transmission electron microscope (STEM) opens new pathways for atomic engineering of functional materials. In this approach, the electron beam is used to actively alter the…
Here, we use atomic resolution scanning transmission electron microscopy (STEM) and first principles calculations to study the atomic and electronic structure of strongly charged domain walls in $\alpha$-In$_2$Se$_3$. STEM imaging and…
The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…
Transition metal dichalcogenides (TMDs) represent an entire new class of semiconducting 2D materials with exciting properties. Defects in 2D TMDs can crucially affect their physical and chemical properties. However, characterization of the…
Detecting a non-zero electric dipole moment (EDM) in a particle would unambiguously signify physics beyond the Standard Model. A potential pathway towards this is the detection of a nuclear Schiff moment, the magnitude of which is enhanced…
Two-dimensional (2D) materials are increasingly being used as active components in nanoscale devices. Many interesting properties of 2D materials stem from the reduced and highly non-local electronic screening in two dimensions. While…
The diffraction patterns of crystalline materials with local order contain sharp Bragg reflections as well as highly structured diffuse scattering. The instrumental requirements, experimental parameters and data processing techniques for…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
The optoelectronic properties of nanoscale systems such as carbon nanotubes (CNTs), graphene nanoribbons and transition metal dichalcogenides (TMDCs) are determined by their dielectric function. This complex, frequency dependent function is…
A measurement technique is described which has the potential to map the atomic site occupancies of ultracold atoms in a short-period three-dimensional optical lattice. The method uses accordion and pinning lattices, together with…
Cryo-electron tomography (cryo-ET) has emerged as a powerful tool for studying the structural heterogeneity of proteins and their complexes, offering insights into macromolecular dynamics directly within cells. Driven by recent…
Electron cryo-tomography (cryo-ET) enables 3D imaging of complex, radiation-sensitive structures with molecular detail. However, image contrast from the interference of scattered electrons is nonlinear with atomic density and multiple…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
Electronic properties of materials are crucial to their ability to function in a wide range of applications, from electronics and energy production to structural materials and biomedicine. Computational methods are crucial in understanding…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
Optical nonlinearity depends on symmetry and symmetries vanish in the presence of defects. Vaccancy defects in centrosymmetric crystals and thin films are a well-known source of even-order optical nonlinearity, e.g. causing second harmonic…