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2005
Atomistic simulations combining a Monte Carlo algorithm and molecular static relaxations were carried out to predict the alloying profile in pyramid and dome shaped Ge(Si)/Si(001) islands. The results show that the composition profile is dominated by the surface segregation of Ge and segregation of Si to the substrate island interface. Within the i…
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2005
An analytic interatomic bond-order potential BOP is derived that depends explicitly on the group number of the sp -valent element. This is achieved by generalizing the previously published BOP for group-IV elements by extrapolating from half-full occupancy using a simple envelope function for the upper bound of the bond order. This interatomic pote…
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2005
The tight-binding Stoner model of band magnetism is generalized to account for local charge neutrality by working within the tight-binding-bond s TBB d representation of the binding energy. We show that the analytic forces within this TBB Stoner model take a very simple form because neither the renormalization in the on-site energies due to local c…
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2005
We have investigated the electronic structure of MoSi2, Mo5Si3, Mo3Si, and Mo(Si1−xAlx)2 alloys at a range of x values using a combination of valence-band x-ray photoelectron spectroscopy sVBXPSd and densityfunctional theory. We find good agreement between the experimental spectra and the calculated total densities of states. The observed differe…
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