Related papers: Combinatorial approach to bulk detector material e…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
Sodium iodide crystals doped with thallium NaI(Tl) can be used as detector material for direct dark matter detection by taking advantage of their particle detection properties of scintillation. In order to achieve this, it is crucial that…
We investigate the damping enhancement in a class of biomimetic staggered composites via a combination of design, modeling, and experiment. In total, three kinds of staggered composites are designed by mimicking the structure of bone and…
We describe a method of white-beam inelastic neutron scattering for improved measurement efficiency. The method consists of matrix inversion and selective extraction. The former is to resolve each incident energy component from the…
The doping of semiconductor materials is a fundamental part of modern technology, but the classical approaches have in many cases reached their limits both in regard to achievable charge carrier density, as well as mobility. Modulation…
We designed a high-entropy doped NASICON cathode, Na$_3$V$_{1.9}$(CrMoAlZrNi)$_{0.1}$(PO$_4$)$_3$ and investigate its electrochemical performance for sodium-ion batteries (SIBs) to understand the diffusion mechanism including distribution…
Band gap engineering of oxide semiconductors through doping is critical for photocatalysis and optoelectronics, yet the combinatorial space of dopant elements, substitution sites, and co-doping combinations far exceeds typical density…
We introduce a computational method for global optimization of structure and ordering in atomic systems. The method relies on interpolation between chemical elements, which is incorporated in a machine learning structural fingerprint. The…
This study proposes a materials search method combining a data assimilation technique based on a multivariate Gaussian distribution with Bayesian optimization. The efficiency of the search using this method was demonstrated using a pair of…
Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…
Recent advances in machine learning have opened new avenues for optimizing detector designs in high-energy physics, where the complex interplay of geometry, materials, and physics processes has traditionally posed a significant challenge.…
Doping cadmium oxide with rare earth (RE) elements is a way to control the band gap and enhance carrier concentration and mobility. This work presents how one of REs, europium, impacts performance of CdO/Si diode. The samples were grown…
Due to high density of native defects, the prototypical topological insulator (TI), Bi$_2$Se$_3$, is naturally n-type. Although Bi$_2$Se$_3$ can be converted into p-type by substituting 2+ ions for Bi, only light elements such as Ca have…
Advanced theoretical investigations are crucial for understanding the structural growth mechanisms, optoelectronic properties, and photocatalytic activity of photoelectrodes for efficient photoelectrochemical water splitting. In this work,…
In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correction for the dispersion forces, relatively to their ability to…
In the study of optical properties of large atomic system, a weak laser driving is often assumed to simplify the system dynamics by linearly coupled equations. Here, we investigate the light scattering properties of atomic ensembles beyond…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
The combination of plastic scintillators with Silicon Photo-Multipliers (SiPMs) is widely used for detecting radiation in high-energy astrophysics, particle physics, neutrino physics, or medical physics. An example of application for this…
The next generation of advanced materials is tending toward increasingly complex compositions. Synthesizing precise composition is time-consuming and becomes exponentially demanding with increasing compositional complexity. An experienced…
The exceptional electrochemical performance of lithium-ion batteries has spurred considerable interest in advanced battery technologies, particularly those utilizing ternary nickel-cobalt-manganese (NCM) cathode materials, which are…