Related papers: A Gaussian Approximation Potential for Amorphous S…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
We report on very high enhancement of thin layer's absorption through band-engineering of a photonic crystal structure. We realized amorphous silicon (aSi) photonic crystals, where slow light modes improve absorption efficiency. We show…
Lithium plating during fast charging is a critical degradation mechanism that accelerates capacity fade and can trigger catastrophic safety failures. Recent work has shown that plating onset can manifest in incremental-capacity analysis as…
Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…
We present a genetic algorithm (GA) for structural search that combines the speed of structure exploration by classical potentials with the accuracy of density functional theory (DFT) calculations in an adaptive and iterative way. This…
Multi-shell fullerenes "buckyonions" were simulated, starting from initially random configurations, using a density-functional-theory (DFT)-trained machine-learning carbon potential within the Gaussian Approximation Potential (ML-GAP)…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
In many areas of science and engineering, computer simulations are widely used as proxies for physical experiments, which can be infeasible or unethical. Such simulations can often be computationally expensive, and an emulator can be…
We investigate the optical properties of hydrogen as it undergoes a transition from the insulating molecular to the metallic atomic phase, when heated by a pulsed laser at megabar pressures in a diamond anvil cell. Most current experiments…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar applications in Materials Science are rare. We describe an…
New manufacturing techniques such as 3D printing have recently enabled the creation of previously infeasible chemical reactor designs. Optimizing the geometry of the next generation of chemical reactors is important to understand the…
Many modern applications like entertainment displays, data encryption, security, and virtual reality (VR) technology require asymmetric light manipulation. Symmetric spin-orbit interactions (SOI) apply a limit in achieving an asymmetrical…
Bandgaps in layered materials are critical for enabling functionalities such as tunable photodetection, efficient energy conversion, and nonlinear optical responses, which are essential for next-generation photonic and quantum devices. Gap…
Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material e.g. in photo-catalysis),…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
3D Gaussian Splatting (3DGS) has emerged as a promising framework for novel view synthesis, boasting rapid rendering speed with high fidelity. However, the substantial Gaussians and their associated attributes necessitate effective…
Hydrogenated Amorphous Silicon (a-Si:H) is a material well known for its intrinsic radiation hardness and is primarily utilized in solar cells as well as for particle detection and dosimetry. Planar p-i-n diode detectors are fabricated…
Determining atomistic structures from characterization data is one of the most common yet intricate problems in materials science. Particularly in amorphous materials, proposing structures that balance realism and agreement with experiments…