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Efficient construction of linear models in materials modeling and applications to force constant expansions

npj Computational Materials 2020年第1期6卷 527-537页

作者： Erik Fransson Fredrik Eriksson paul erhart Department of Physics Chalmers University of TechnologyGothenburgSweden

Linear models,such as force constant(FC)and cluster expansions,play a key role in physics and materials *** they can in principle be parametrized using regression and feature selection approaches,the convergence behavior of these techniques,in particular with respect to thermodynamic properties is not well ***,we therefore analyze the efficacy and efficiency of several state-of-the-art regression and feature selection methods,in particular in the context of FC extraction and the prediction of different thermodynamic properties.

关键词： properties thermodynamic constant

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Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI2: a key to high-performance scintillation

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npj Computational Materials 2016年第1期2卷 77-83页

作者： Fei Zhou Babak Sadigh paul erhart Daniel Åberg Physical and Life Sciences Directorate Lawrence Livermore National LaboratoryLivermoreCAUSA Department of Physics Chalmers University of TechnologyGothenburgSweden

The excellent light yield proportionality of europium-doped strontium iodide(SrI2:Eu)has resulted in state-of-the-artγ-ray detectors with remarkably high-energy resolution,far exceeding that of most halide *** this class of materials,the formation of self-trapped hole polarons is very ***,polaron formation is usually expected to limit carrier mobilities and has been associated with poor scintillator light-yield proportionality and *** using a recently developed first-principles method,we perform an unprecedented study of polaron transport in SrI2,both for equilibrium polarons,as well as nascent polarons immediately following a self-trapping *** propose a rationale for the unexpected high-energy resolution of *** identify nine stable hole polaron configurations,which consist of dimerised iodine pairs with polaron-binding energies of up to 0.5 *** are connected by a complex potential energy landscape that comprises 66 unique nearest-neighbour migration *** initio molecular dynamics simulations reveal that a large fraction of polarons is born into configurations that migrate practically barrier free at room ***,carriers created duringγ-irradiation can quickly diffuse away reducing the chance for nonlinear recombination,the primary culprit for non-proportionality and resolution *** conclude that the flat,albeit complex,landscape for polaron migration in SrI2 is a key for understanding its outstanding *** insight provides important guidance not only for the future development of high-performance scintillators but also of other materials,for which large polaron mobilities are crucial such as batteries and solid-state ionic conductors.

关键词： polaron equilibrium iodine

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