Parameters for VCA pseudoAtom basis


keyword: VCA.pureAtomBasisFileNames

possible values: cell array of strings which represent file names

default value: no default value, must be specified

description: This parameter gives the neutral atom (basis) files which needed for the calculation. Please note that (1) If you set a neutral atom (basis) file, you can get the p-type or n-type doped semiconductor. (2) If you set different the neutral atom (basis) files, you can get the alloy structure.

an example:

VCA.pureAtomBasisFileNames = {'Si_DZP.nad'}
another example: VCA.pureAtomBasisFileNames = { ...
'Ba_DZP.nad', ...
'Sr_DZP.nad' ...


keyword: VCA.pureAtomBasisShares

possible values: a double number

default value: 0.999

description: This parameter gives the ratio of valence electrons in the neutral atom (basis) files. When vacancy doping, if the ratio is greater than ( less than )1, it represents n-type ( p-type )doping. When atoms doping, the crystal structure becomes disordered, it represents the probability that A and B randomly occupy the A lattice point in the ABO3 structure.

an example:

VCA.pureAtomBasisShares = [0.999]
another example: VCA.pureAtomBasisShares= {0.25 0.75}