Hi,
I am looking at the changes of charge density inside leads induced by
bias voltages. What I expected to see if the quick damping of the charge
density change, since I am using Au(001) and Ag(001) as leads.
As a first try, I built a Ag(001)|vacuum|Au(001) junction, and I indeed
observed the quick damping of delta charge density away from the vacuum.
Next, I fill MgO between Ag and Au and made Ag|MgO|Au junctions. For
these junctions, the delta charge density seems to have an non-damped
oscillation in the leads. I tried to include up to 12 atomic layers of
Ag and Au in the scattering region, but I still failed to observe the
damping of the changes of charge density. This results seem weird to me.
I am using a 11-by-11 kmesh, a 300 Ry cutoff, SZP basis for Ag and Au,
and DZP for MgO. Default transiesta parameters are used, except for
TS.BiasContour.NumPoints>30 is used.
Please donot hesitate to write down your comments and suggestions?
best,
Yun-Peng
