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- W2888253004 abstract "This work presents both the parametrization procedure of a self-consistent charge density functional based tight-binding scheme (SCC-DFTB) for hafnium oxide and the structural as well as the electronic results of the simulations of amorphous hafnium oxide $atext{-HfO}{}_{2}$ using the data resulting during the parametrization. While aiming at describing amorphous hafnium oxide, the created parameters could be successfully compared to ab initio DFT data for hafnium and hafnium oxide crystalline structures. Furthermore the atomic structure and electronic properties obtained in the DFTB simulations of $atext{-HfO}{}_{2}$ compare well to other theoretical studies using classical many-body as well as quantum-mechanical approaches." @default.
- W2888253004 created "2018-08-31" @default.
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- W2888253004 date "2018-08-20" @default.
- W2888253004 modified "2023-10-02" @default.
- W2888253004 title "Density functional based tight-binding parametrization of hafnium oxide: Simulations of amorphous structures" @default.
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- W2888253004 doi "https://doi.org/10.1103/physrevb.98.075207" @default.
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