Setup

The setup deals with reading in geometry and material parameters of the device and allocates all required arrays and assigns to them the appropriate values. After the setup process has been finished, the main calculations (Schrödinger, Poisson, current equations) can be performed.

The setup can be divided into 5 sequential blocks

• Block One:
  - Grid definitons
  - Strain
• Block Two:
  - Setup of material data
• Block Three
  - Doping
• Block Four
  - Polarization
• Block Five
  - Quantum regions and quantum states

OBJECT: Block One

Block Grid definitions

• The input file is processed, i.e. the material data will be read in from the data base (database.in) and the geometry will be mapped on the grid. The name of the input file to be read in must be specified in keywords.in.
• More details are available for the grid definitions (including quantum regions) and the input parser.

Block Strain

• The strain is calculated.
  The band edges will be calculated by taking account of the van-de-Walle model and the strain. This can possibly lead to a splitting of degenerate energy states.
• More details are available for the strain and for the calculation of strain in nanoheterostructures (including the setup of the strain matrix).

OBJECT: Block Two

Setup of material data

• Block Two defines all arrays in MODULE physical_data.
  Details are available for the setup of material data.

OBJECT: Block Three

Doping

• Block Three defines all arrays in MODULE doping.
• More details are available on doping.

OBJECT: Block Four

Polarization

• Block Four defines all arrays in MODULE polarizations.
  The piezoelectric and pyroelectric polarization charges will be determined.
• More details are available on polarization induced charges.

OBJECT: Block Five

• Block Five allocates all arrays in the mentioned MODULES.
  The program sets up quantum regions and allocates quantum states, and all other relevant variables that contain the physical solutions.
• More details are available for the setup of quantummodels.