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Volumn 79, Issue 24, 2009, Pages

Onsite matrix elements of the tight-binding Hamiltonian of a strained crystal: Application to silicon, germanium, and their alloys

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EID: 67650085428     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.245201     Document Type: Article
Times cited : (181)

References (86)
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    • To plot Figs. 4 5, we used a constant ε / ε ratio and the ab initio internal strain parameter ζ fitted to a second-order polynomial: ε / ε =-0.7708 for Si [001], ε / ε =-0.4392 for Si [111] (ζ=0.5213-1.1156 ε +3.1868 ε2), ε / ε =-0.51 for Si [110] (ζ=0.5254-2.9765 ε +3.4661 ε2), ε / ε =-0.7518 for Ge [001], ε / ε =-0.3717 for Ge [111] (ζ=0.4813-0.9972 ε +0.6567 ε2), and ε / ε =-0.4504 for Ge [110] (ζ=0.4783-2.8113 ε +4.1082 ε2).
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    • Since ab initio calculations performed at different strains do not give the band structure on an absolute common energy scale, we choose to align the ab initio and TB highest valence bands on Figs. 4 5. Therefore, only the other bands are indicative of the quality of the TB model.
    • Since ab initio calculations performed at different strains do not give the band structure on an absolute common energy scale, we choose to align the ab initio and TB highest valence bands on Figs. 4 5. Therefore, only the other bands are indicative of the quality of the TB model.
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    • These twofold and threefold degenerate basis functions will be appropriate linear combinations of the d orbitals for other orientations of the crystal with respect to the x, y, and z axes.
    • These twofold and threefold degenerate basis functions will be appropriate linear combinations of the d orbitals for other orientations of the crystal with respect to the x, y, and z axes.


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