First-Principles Study on the Electronic Structure of N-Doped Orthorhombic SrHfO3
2011 ◽
Vol 239-242
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pp. 1231-1234
Keyword(s):
The electronic properties of N-doped orthorhombic SrHfO3 have been calculated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory with the local density approximation. From the calculated band structure and density of states, the bandgap reduction is observed due to the presence of the N-2p states in the top of valence bands, which leads to red-shift. Moreover, in order to clarify the charge transfer and bonding properties of N-doped orthorhombic SrHfO3, we have calculated and analysed the charge density.
2017 ◽
Vol 31
(25)
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pp. 1750229
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2010 ◽
Vol 24
(14)
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pp. 2205-2210
2017 ◽
Vol 31
(23)
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pp. 1750175
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Vol 30
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pp. 1650147
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2017 ◽
Vol 7
(5)
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pp. 1040-1044
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