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Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
We report new insights into the electronic, structural, and transport (heat and charge) properties of the phase-change memory material Ge2Sb2Te5. Using realistic structural models of Konstantinou et. al. [Nat. Commun. 10, 3065 (2019)], we…
Metal oxide thin-film transistors are fast becoming a ubiquitous technology for application in driving backplanes of organic light-emitting diode displays. Currently all commercial products rely on metal oxides processed via physical vapor…
We introduce a model that accounts for the bipolar resistive switching phenomenom observed in transition metal oxides. It qualitatively describes the electric field-enhanced migration of oxygen vacancies at the nano-scale. The numerical…
We present results of electrical conduction studies of Ti/TiOx/Ti planar structures prepared by tip-induced local anodic oxidation (LAO) of titanium thin films. The prepared structures have shown almost linear I-V curves at temperatures…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
If metal surfaces are exposed to sufficiently oxygen-rich environments, oxides start to form. Important steps in this process are the dissociative adsorption of oxygen at the surface, the incorporation of O atoms into the surface, the…
The behavior of orbits in charged-particle beam transport systems, including both linear and circular accelerators as well as final focus sections and spectrometers, can depend sensitively on nonlinear fringe-field and high-order-multipole…
This tutorial describes challenges and possible avenues for the implementation of the components of a solid-state system, which emulates a biological brain. The tutorial is devoted mostly to a charge-based (i.e. electric controlled)…
If all humans vanished tomorrow, almost every metal structure would collapse within a century or less, the metal converting to an oxide. In applications ranging from the mature technology of nuts and bolts to high technology batteries,…
We report a memristive switching effect in the Pt/CuOx/Si/Pt devices prepared by rf sputtering technique at room temperature. Different from other Cu-based switching systems, the devices show a non-filamentary switching effect. A gradual…
Metal mixed polymers are a cheap and effective way to produce flexible metals and superconductors. As part of an on-going effort to learn how to tune the properties of these systems with ion implantation, we present a study of the…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
A fundamental question in the study of ferromagnetic shap ememory alloys is the nature of magnetoelastic coupling and the extent it drives the structural transformation. This question also holds the key to developing new and optimized…
Filamentary resistive switching devices are not only considered as promising building blocks for brain-inspired computing architectures, but they also realize an unprecedented operation regime, where the active device volume reaches truly…
Electron beam induced deposition with tungsten hexacarbonyl W(CO)6 as precursors leads to granular deposits with varying compositions of tungsten, carbon and oxygen. Depending on the deposition conditions, the deposits are insulating or…
Two-dimensional (2D) transition metal dichalcogenides (TMDs), such as molybdenum disulfide (MoS$_2$), are emerging as promising materials for next-generation electronic devices. They have proved to be serious candidates for integration with…
By combining transport and photo emission measurements on (Bi1-xInx)2Se3 thin films, we report that this system transforms from a topologically non-trivial metal into a topologically trivial band insulator through three quantum phase…