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• W2017440762 abstract "The plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) is used to investigate the doping effect of N substituting for O in cubic SrHfO3. The calculated results show that the reaction from pure elements to final compounds is favorable and the final compounds are energetically stable. Electronic structure analysis shows the band gaps narrowing with the increase of N concentration due to the presence of the impurity state of N 2p on the top of the valence band and the acceptor energy levels above the Fermi energy, which may be responsible for the red-shift. Besides, the optical absorption edge has been gradually red shifted with increasing N concentration." @default.
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• W2017440762 date "2012-06-01" @default.
• W2017440762 modified "2023-09-27" @default.
• W2017440762 title "First-principles study of electronic and optical properties of N-doped SrHfO3" @default.
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• W2017440762 doi "https://doi.org/10.1016/j.physb.2012.03.006" @default.
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