Band structure simulation using Snider program

[drummerguy]

Does anyone have any experience using Gregory Snider's 1D Schrodinger/Poisson solver? I'm trying to do some simulations of a quantum well my group is studying, and I'm not sure if I'm doing something wrong or if the code is buggy or if I'm just interpreting the results incorrectly. Here's the code I'm running:

surface
GaAs t=100.00 dy=10
AlGaAs t=1000.00 dy=10 x=0.16
algaas x=.16 t=10 Na=1.00000E+20 dy=10
AlGaAs t=800.00 dy=10 x=0.16
GaAs t=200.00 dy=10
AlGaAs t=20000.00 dy=10 x=0.16
GaAs t=10000.00 dy=10
substrate schottky v1

v1 10
fullyionized
schrodingerstart=10
schrodingerstop=32000.000000
temp=.3K
dy=10


The problem I'm having is that by changing the voltage v1 on the substrate I'm not able to modulate the density in the well at all (and the band structure doesn't change noticeably either). I've tried doing this with his included quantum well file and I am able to modulate the density and band structure significantly. Does this program just not work well for thick layers? (His quantum well example has much thinner layers). The program also overestimates the density in the well significantly (it says the density is of the order of 10^16 cm^-2 while our the density measured in the actual device was around 10^10 cm^-2). Anyone have any suggestions or know of any other solvers?

 

[BigJDubs]

I'm sorry I don't have any direct experience of Gregory Snider's 1D Schrodinger/Poisson solver. However, I can suggest some other solvers that may be useful for your simulations. Some popular ones are the Siesta and Quantum Espresso packages. The Siesta package is a full-potential electronic structure code that uses linear-scaling techniques to reduce computational cost. The Quantum Espresso package is a suite of codes for performing electronic structure calculations and molecular dynamics simulations. Both of these packages are widely used in the quantum chemistry and condensed matter physics fields.