Hello Sir,
I am also trying to introduce gate electrode in ATK Simulator using DFT-NEGF method. while doing this I faced following problems.
1. When I tried to introduce Gate "metallic region" in "Central region", then even with out applying any gate voltage, the transmission function and the molecular orbital shifts and get aligned with fermi level of the system.
2. I keep this distance between molecule and gate 4-6 A, but the applied gate has no effect on the transmission spectrum and molecular orbitals of the system (there is no shift in molecular orbitals). I am using 12.8.2 version of ATK.
3. When I try to change the boundary condition in "
Poisson solver" to "
Neumann" for A-direction and B-direction, I get completely different transmission spectrum (noisy one)
.
Can any body help me how to introduce gated voltage in ATK for DFT-NEGF calculation ?.
Thanks in advance
Ali
