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- W3212833199 abstract "We demonstrate an efficient method for high-accuracy ab initio simulations for semiconductor device technology development, such as high-k metal gate stack engineering and investigation of 2D material-based FET performance. The method combines the HSE06 hybrid density functional with linear combination of atomic orbitals (LCAO) basis sets, as implemented in the QuantumATK atomic-scale modeling platform. We show that HSE06-LCAO predicts accurate band energies and enables large-scale HSE06 simulations for systems comprising thousands of atoms using modest computational resources." @default.
- W3212833199 created "2021-11-22" @default.
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- W3212833199 date "2021-09-27" @default.
- W3212833199 modified "2023-09-27" @default.
- W3212833199 title "Ab initio LCAO hybrid density-functional method for accurate, large-scale electronic structure simulations of semiconductor materials, interfaces and gate stacks" @default.
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- W3212833199 doi "https://doi.org/10.1109/sispad54002.2021.9592563" @default.
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