Formation of self-trapped holes (STH) in a comprehensive list of scintillator materials, including halides and chalcogenides, are studied using an accurate and computationally efficient first-principles method, the polaron self-interaction correction (pSIC). The key characteristics of small hole polarons, including their geometries, energies and degree of localization, are found vastly different from halides to oxides to systems with open-shell cations. Nevertheless, we find a universal linear relation between the energy gap separating the bound hole level from the valence band maximum and the elastic energy associated with the lattice displacement field that accompanies the polaron.
Detailed and high-throughput measurement of composition dependence of magnetoresistance and spin-transfer torque using a composition-gradient film: application to Co$_{x}$Fe$_{1-x}$ (0 $\le$ $\textit{x}$ $\le$ 1) system
Towards Accurate and Scalable High-throughput MOF Adsorption Screening: Merging Classical Force Fields and Universal Machine Learned Interatomic Potentials
High-Throughput Discovery of Chiral Carbon-Boron Semimetals with Weyl Topology and Phonon-Mediated Superconductivity
University of Science and Technology of China（中国科学技术大学）；Wuhan Institute of Technology（武汉工程大学）；Hefei University of Technology（合肥工业大学）；Hanhai Lingchao Intelligent Computing (Shanghai) Technology Services Co., Ltd.（瀚海凌潮智能计算（上海）科技有限公司）
Effects of hole doping on the electronic and optical properties of transparent conducting copper iodide
碘化锌铜作为p型半导体在透明电子学和透明热电学中的应用引起了越来越多的关注。技术应用的关键一步是通过掺杂提高碘化铜（CuI）的导电性，而不会降低透明度。最近的一项高通量计算研究表明，碘位点上的硫族元素取代可以作为浅受体。根据计算预测，最近在实验室中实现了碘位点上的氧、硫和硒取代掺杂，然而，这表明在技术应用的道路上仍然存在一些实验挑战。我们在这里通过{ \it ab initio}计算研究了此类取代对CuI电子和光学性质的影响。我们的研究结果表明，硫和硒掺杂是最好的候选人，以获得一个可控的空穴浓度的增加，同时保持在可见光和高空穴迁移率的透明度。
Machine Learning Framework for Characterizing Processing-Structure Relationship in Block Copolymer Thin Films
School of Polymer Science and Engineering, University of Southern Mississippi（聚合物科学与工程学院，密苏里州立大学）；Advanced Light Source, Lawrence Berkeley National Laboratory（先进光源，伯克利国家实验室）；NSLS-II, Brookhaven National Laboratory（NSLS-II，布鲁赫塞林国家实验室）
