Related papers: Three-Dimensional Atomic-Scale Structural Transfor…
Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods, while effective in designing tightly…
We highlight recent advances in the theory, materials fabrication, and experimental characterization of strongly correlated and topological states in [111] oriented transition metal oxide thin films and heterostructures, which are…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
Atomistic control of phase boundaries is crucial for optimizing the functional properties of solid-solution ferroelectrics, yet their microstructural mechanisms remain elusive. Here, we harness machine-learning-driven molecular dynamics to…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
Using angle-resolved photoemission spectroscopy, we show that the recently-discovered surface state on SrTiO$_{3}$ consists of non-degenerate $t_{2g}$ states with different dimensional characters. While the $d_{xy}$ bands have quasi-2D…
We study the low-temperature regime of an atomic liquid on the hyperbolic plane by means of molecular dynamics simulation and we compare the results to a continuum theory of defects in a negatively curved hexagonal background. In agreement…
We study the Grain Boundary (GB) migration based on the underlying disconnection structure and mechanism. Disconnections are line defects that lie solely within a GB and are characterized by both a Burgers vector and a step height, as set…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
Star-forming regions host a large and evolving suite of molecular species. Molecular transition lines, particularly of complex molecules, can reveal the physical and dynamical environment of star formation. We aim to study the large-scale…
A small percentage of dopant atoms can completely change the physical properties of the host material. For example, chemical doping controls the electronic transport behavior of semiconductors and gives rise to a wide range of emergent…
Analysis of nanoscale short-range chemical and/or structural order via (scanning) transmission electron microscopy (S/TEM) imaging is fundamentally limited by projection of the three dimensional sample, which averages informational along…
Topological lattice defects, such as dislocations and grain boundaries (GBs), are ubiquitously present in the bulk of quantum materials and externally tunable in metamaterials. In terms of robust modes, localized near the defect cores, they…
Mechanical instabilities in thin solids offer a powerful route to engineer nonlinear responses, yet their controlled use in functional crystalline oxides has remained largely unexplored. Notably, by changing the aspect ratio of solids, the…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…
String and particle braiding statistics are examined in a class of topological orders described by discrete gauge theories with a gauge group $G$ and a 4-cocycle twist $\omega_4$ of $G$'s cohomology group…
Two promising directions beyond inclusive deep inelastic scattering experiments, aimed at unveiling the three dimensional structure of the bound nucleon, are reviewed, considering in particular the $^3$He nucleus. The 3D structure in…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
The emerging field of complex oxide interfaces is generically built on one of the most celebrated substrates - strontium titanate (SrTiO3). This material hosts a range of phenomena, including ferroelasticity, incipient ferroelectricity, and…