kdotp

The oneoff_1d Program

oneoff_1d is a program which is intended to self-consistently calculate the Rashba spin-orbit coupling of a doped quantum well. It self-consistently solves the effective mass Schrödinger and Poisson equations, using resulting the eigenvalues and eigenvectors to find the Rasbha spin-orbit coupling of the well.

Synopsis

Usage:
  oneoff_1d [OPTION...] - sets up a structure for k-dot-p calculations

Help Options:
  -h, --help             Show help options

Application Options:
  -v, --version          Print version information about this program
  -D, --no-doping        Ignore doping and just do a simple solution to the Schrödinger equation.
  -A, --no-alpha         Do not calculate the Rashba spin-orbit coupling of the ground state.
  -m, --matdb            Use an alternate materials database file.
  -p, --parameter        Provide a template parameter argument, in the form param,value (single value) or param,start,stop,step (sequence)

  -e, --eigenvectors     Number of eigenvectors to calculate.
  -b, --band             Bands to calculate. Give multiple times for multiple bands. Possible bands are "CS", "HH", "LH", "SO", and "BG" for conduction S band, heavy hole, light hole, split-off, and band gap (CS and HH, with a second calculation of the difference of the minimum energies to get the bandgap.) 

In-Depth Discussion

Overview

oneoff_1d performs a one-off calculation of band structure. It can calculate specified number of eigenvectors, for specified bands. It accepts a list of structure files as inputs.

Output

The output of each input structure file is written to a directory named after the input file, <input_file>_output. As discussed in the structure files discussion, symbolic parameters may be used within the structure definition, and the -p argument to oneoff_1d allows the specified parameters to assume a set of values or a range of values. The unique combination of parameters is the next-level subdirectory. For example, the output for a symbol “width” at value 15 and symbol “doping” at value1.3 in an input file “foo.struct” go into the “foo.struct/width:15_doping:1.3/”.

The band structure files output into that directory are all ASCII text files, providing the output function as a function of position through the nanostructure's defined regions. The files end with the “.pdata” extension.

If the Rashba spin-orbit coupling is output, it is output at the top level as a function of the input parameters. In the example above, the Rashba couplings (alphas) would go into a file called “foo.struct_alpha.pdata” with the Rashba spin-orbit couplings output for each combination of parameters.

The output files are all ASCII text, with the meanings of the columns denoted in a comment at the top of the file. (It is a comment because it begins with an octothorpe (#) character.)

Page last modified Monday, 06-Feb-2012 02:14:04 EST