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This work develops, discretizes, and validates a continuum model of a molybdenum disulfide (MoS$_2$) monolayer interacting with a periodic holey silicon nitride substrate via van der Waals (vdW) forces. The MoS$_2$ layer is modeled as a…

Visual-inertial odometry (VIO) is an important technology for autonomous robots with power and payload constraints. In this paper, we propose a novel approach for VIO with stereo cameras which integrates and calibrates the velocity-control…

Combining cameras and inertial measurement units (IMUs) has been proven effective in motion tracking, as these two sensing modalities offer complementary characteristics that are suitable for fusion. While most works focus on global-shutter…

Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By training these potentials on data generated from ab initio…

Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional…

Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate…

Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data. However, at high pressure, predictions from AA…

The icosahedral-like polyhedral fraction (ICO-like fraction) has been studied as a criterion for predicting the glass-forming ability of bulk ternary metallic glasses, Al90Sm8X2 (X = Al (binary), Cu, Ag, Au), using ab initio molecular…

Radiation-induced defects can have a significant impact on the longevity and performance of semiconductor devices. We present an Atomistically Informed Device Engineering (AIDE) method that integrates first-principles defect properties and…

Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…

Reducing coating thermal noise in future gravitational-wave detectors requires identifying the atomic motifs that control mechanical loss in amorphous optical coatings. We combine grazing-incidence X-ray pair distribution function…

The metal-insulator transition (MIT) observed in vanadium dioxide (VO2) has been a topic of great research interest for past decades, with the underlying physics yet not fully understood due to the complex electron interactions and…

We analyze the electronic structure of group II-VI semiconductors obtained within LMTO approach in order to arrive at a realistic and minimal tight binding model, parameterized to provide an accurate description of both valence and…

In this work, we present a 2x2 near-field multi-input multiple-output (MIMO) prototype for bit-error-rate (BER) and error vector magnitude (EVM) measurements in a metal enclosure. The near-field MIMO prototype is developed using…

The performance of all-solid-state battery (ASSB) cathodes strongly depends on their microstructure. Optimizing the cathode morphology can therefore enhance effective macroscopic properties such as ionic and electronic conductivity. The…

A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE)…

Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…

The metal-insulator transition (MIT) of VO2 is discussed with particular emphasis on the structural instability of the rutile compounds toward dimerization. Ti substitution experiments reveal that the MIT is robust up to 20% Ti…

Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…

Vanadium dioxide (VO$_2$) is a strongly-correlated material that exhibits insulator-to-metal transition (IMT) near room temperature, which makes it a promising candidate for applications in nanophotonics or optoelectronics. However,…