Could anybody tell how to construct a ternary alloy (say InGaAs) slab model?
Thanks a lot
ternary alloy slab model
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bandy
ternary alloy slab model
Last edited by bandy on Mon Sep 11, 2006 7:31 pm, edited 1 time in total.
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ternary alloy slab model
please note that ab-initio solid state codes usually work within the cocnept of periodically repeated (super)cells. If your alloy has a well-defined long-range ordered structure, construct your cell like you would do for any bulk (or slab) calculation. For disordered alloys, some additional (cluster expansion, cluster variation) methods have to be used (which are beyond the scope of VASP)
In that case, I would refer to the work done by Alex Zunger and his group, e.g. Lu et al, Journal of Phase Equilibria 16 (1), 36 (1995)
In that case, I would refer to the work done by Alex Zunger and his group, e.g. Lu et al, Journal of Phase Equilibria 16 (1), 36 (1995)
Last edited by admin on Wed Sep 13, 2006 10:30 am, edited 1 time in total.