Dear Siesta users, I have problems with understanding of results of LDOS calculations. I relaxed 2 silicon slabs, each one 16 layers thick. One side of each slab is saturated by hydrogen atoms (H). First slab is covered by bismuth (Bi), second by arsenic (As).
Now I calculate LDOS(E) and integrate its value inside of sphere of R=1 Bohr around hydrogen atoms for each slab and plot it. Since the LDOS has real physical meaning (it can be measured in Scanning Tunneling Spectroscopy for example), the LDOS on H-atoms for each slab should be the same. But they are so much different, look at the figure attached. I also attached input files for Bi- and As- covered slabs. The calculation seems to be converged at selected simulation parameters. Can somebody point out my mistake? Sincerely, Ruslan
<<attachment: graph.PNG>>
As-dat.fdf
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Bi-dat.fdf
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