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Dislocations can climb out of their glide plane by absorbing (or emitting) point defects (vacancies and self-interstitial atoms (SIAs)). In contrast with conservative glide motion, climb relies on the point defects' thermal diffusion and…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
In this work, we investigate the topological properties of knotted defects in smectic liquid crystals. Our story begins with screw dislocations, whose radial surface structure can be smoothly accommodated on $S^3$ for fibred knots by using…
Interactions between an edge dislocation and a void in copper are investigated by means of molecular dynamics simulation. The depinning stresses of the leading partial and of the trailing partial show qualitatively different behaviors. The…
Recently a highly ordered Moir\'e dislocation lattice was identified at the interface between a \ce{SrTiO3} (STO) thin film and the (LaAlO$_3$)$_{0.3}$(Sr$_2$TaAlO$_6$)$_{0.7}$ (LSAT) substrate. A fundamental understanding of the local…
Nanoindentation is a convenient method to investigate the mechanical properties of materials on small scales by utilizing low loads and small indentation depths. However, the effect of grain boundaries (GB) on the nanoindentation response…
Perovskites with tunable and switchable polarization hold immense promise for unlocking novel functionalities. Using density-functional theory, we reveal that intrinsic defects can induce, enhance, and control polarization in…
Distortions of the oxygen octahedra influence the fundamental electronic structure of perovskite oxides, such as their bandwidth and exchange interactions. Utilizing a fully ab-initio methodology based on density functional theory plus…
Sodium layered oxides often undergo phase transformations involving ordering or disordering of Na+ upon desodiation, i.e., when cycled as a battery electrode. Accurately characterizing these phases is crucial for understanding functional…
The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large…
The interfacial electronic properties of complex oxides are governed by a delicate balance between charge transfer, lattice distortions, and electronic correlations, posing a key challenge for controlled tunability in materials research.…
A central problem in the deployment of quantum technologies is the realization of robust architectures for quantum interconnects. We propose to engineer interconnects in semiconductors and insulators by patterning spin qubits at…
We use density functional theory (DFT) calculations to show that oxygen vacancies ($v_\mathrm{O}$) and mobility induce noncentrosymmetric polar structures in SrTi$_{1-x-y}$Fe$_{x}$Co$_{y}$O$_{3-\delta}$ ($x=y=0.125$) with $\delta = \{0.125,…
Oxide semimetals exhibiting both nontrivial topological characteristics stand as exemplary parent compounds and multiple degrees of freedom, offering great promise for the realization of novel electronic states. In this study, we present…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
High entropy alloys are a class of materials with many significant improvements in terms of mechanical properties as compared to ``classical'' alloys. The corresponding structure-property relations are not yet entirely clear, but it is…
Jogs, atomic-scale steps on dislocations, play an important role in crystal plasticity, yet they are often ignored in discrete dislocation dynamics (DDD) simulations due to their small sizes. While jogs on screw dislocations are known to…
We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometer-scale-thick face-centered cubic (fcc) copper films. Our results show that…
This study of highly accelerated lifetime tests of SrTiO$_3$, a model semiconducting oxide, is motivated by the interest in reliable multilayer ceramic capacitors and resistance-switching thin-film devices. Our analytical solution to…
Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic…