Results 1 to 10 of about 20,207 (328)
Systematic derivation of maximally orthogonalized supercells
Science and Technology of Advanced Materials: Methods, 2022 Generation of supercells with a desirable size and reasonable geometry, such as basis vectors with a similar length and are close to orthogonality, is useful for defect calculations and dilute alloy calculations. Identification of relations between basis
Yoyo Hinuma
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Laser Doppler Vibrometry for Evaluating the Quality of Welds in Lithium-Ion Supercells [PDF]
Energies, 2022 The inspection of the quality of welds in battery packs plays an important role in ensuring safety during the manufacturing and operation of energy-storage devices in automotive vehicles during service. This research investigated the novel application of
Alon Ratner +7 more
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Polarons from First Principles, without Supercells. [PDF]
Physical Review Letters, 2019 We develop a formalism and a computational method to study polarons in insulators and semiconductors from first principles. Unlike in standard calculations requiring large supercells, we solve a secular equation involving phonons and electron-phonon ...
W. Sio +3 more
semanticscholar +8 more sources
Finding alike supercells of two crystals
Science and Technology of Advanced Materials Methods, 2023 An algorithm is proposed that finds supercells of two arbitrary crystals that are ‘alike’, or in other words, have almost the same lattice parameters. The given input is the primitive cells of two crystals, crystal 1 and 2, and their supercell sizes, N ...
Yoyo Hinuma
exaly +3 more sources
New Journal of Physics, 2018 Charged defects are traditionally computed by adding (subtracting) electrons for negative (positive) impurities. When using periodic boundary conditions this results in artificially charged supercells that also require a compensating background charge of
Robin Löfgren +3 more
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Theory of polarization textures in crystal supercells [PDF]
Physical Review Research, 2023 Recently, topologically nontrivial polarization textures have been predicted and observed in nanoscale systems. While these polarization textures are interesting and promising in terms of applications, their topology in general is yet to be fully ...
Daniel Bennett +4 more
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Supercell-core software: A useful tool to generate an optimal supercell for vertically stacked nanomaterials [PDF]
AIP Advances, 2020 Vertically oriented materials, such as van der Waals heterostructures, which have novel hybrid properties, are crucial for fundamental scientific research and the design of new nano-devices.
Tomasz Necio, Magdalena Birowska
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Journal of Advances in Modeling Earth Systems, 2022 The present study introduces the online non‐linear bias correction for the assimilation of all‐sky GOES‐16 Advanced Baseline Imager (ABI) channel 9 (6.9 μm) radiances in a rapidly cycled EnKF for convective scale data assimilation (DA). This study is the
Krishnamoorthy Chandramouli +3 more
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The Future of Supercells in The United States
Bulletin of the American Meteorological Society, 2022 A supercell is a distinct type of intense, long-lived thunderstorm that is defined by its quasi-steady, rotating updraft. Supercells are responsible for most damaging hail and deadly tornadoes, causing billions of dollars in losses and hundreds of ...
Walker S. Ashley +2 more
semanticscholar +2 more sources
Unveiling non-Hermitian band structures with non-Bloch supercells [PDF]
Nature CommunicationsReal-valued band structures underpin the analysis of periodic Hermitian systems and are well established experimentally. By contrast, non-Hermitian systems feature complex band structures, in which energy and momentum acquire imaginary parts, enabling ...
Jia-Xin Zhong +5 more
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