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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
The quasiparticle band structures of ordered NixPt1-x
1School of Science and Technology, Nottingham Trent University, Nottingham, NG11 8NS, UK.
Abstract:
The quasiparticle band structures of the ordered L12 and L10 phases of NixPt1-x (x = 0.25, 0.5, and 0.75) have been calculated and compared to the band structures obtained using density functional theory. For each alloy, an increase in the curvature of the band structure is generally seen when the quasiparticle correction is made. Non-dispersive regions are shown to include a dispersive component under the quasiparticle correction. The quasiparticle weights are k-dependent and greater towards the Γ point. Non-linear analytical modelling of the quasiparticle correction is shown to be complex.
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