Parameters for calculating IVCurve

Parameters here are for calculating current-voltage (IV) characteristics.

calculation.IVCurve.systemObjectFiles

keyword: calculation.IVCurve.systemObjectFiles

possible values: cells of file names

default value: no default value

description: It is supposed that the Hamiltonian (SCF) calculations have already been completed under various bias voltages. This parameter gives the file names of the calculated cNanodcal objects, and all the electric current points corresponding to the given objects will be calculated.

an example:

calculation.IVCurve.systemObjectFiles = ...
{'../bias1/NanodcalObject.mat', ...
'../bias2/NanodcalObject.mat'}

calculation.IVCurve.systemHamiltonianFiles

keyword: calculation.IVCurve.systemHamiltonianFiles

possible values: cells of file names

default value: no default value

description: It is supposed that the Hamiltonian (SCF) calculations have already been completed under various bias voltages. This parameter gives the file names of the calculated or user defined hamiltonians, and all the electric current points corresponding to the given hamiltonians will be calculated.

Note that the parameter will not be used when the parameter IVCurve.systemObjectFiles is given.

an example:

calculation.IVCurve.systemHamiltonianFiles = ...
{'../bias1/hamiltonian.mat', ...
'../bias2/hamiltonian.mat'}

calculation.IVCurve.method

keyword: calculation.IVCurve.method

possible values: ‘GreenFunction’, ‘WaveFunction’

default value: ‘GreenFunction’

description: method used for calculating conductance or current.

an example:

calculation.IVCurve.method = 'GreenFunction'

calculation.IVCurve.kSpaceGridNumber

keyword: calculation.IVCurve.kSpaceGridNumber

possible values: 3 x 1 integer array

default value: the value of calculation.k_spacegrids.number which was used in the Hamiltonian calculation, or [1 1 1] if an user provided Hamiltonian is used.

description: number of small k-space grids in each direction which, together with kSpaceGridShift, are used to produce the parameter kSpacePoints.

an example:

calculation.IVCurve.kSpaceGridNumber = [10 10 10]'

calculation.IVCurve.kSpaceGridShift

keyword: calculation.IVCurve.kSpaceGridShift

possible values: 3 x 1 or 1 x 3 array, [s_1, s_2, s_3], with each s_i a double number between 0 and 1.

default value: if the IVCurve.kSpaceGridNumber is given, or if an user provided Hamiltonian is used, the default value is [0 0 0], otherwise the default value is the value of calculation.k_spacegrids.shift which was used in the Hamiltonian calculation.

description: k-space grid point shift. While all s_i are set to be 0, the Gamma point is always among the k-space grid points being generated; otherwise, the k-space grid points will be shifted s_1, s_2, and s_3 grid lengths along their grid vector directions, respectively.

an example:

calculation.IVCurve.kSpaceGridShift = [1/2 1/2 1/2]'

calculation.IVCurve.energyInterval

keyword: calculation.IVCurve.energyInterval

possible values: a double number

default value: 5e-2 eV

description: Energy interval used to determine the parameter numberOfEnergyPoints.

an example:

calculation.IVCurve.energyInterval = 1e-3

calculation.IVCurve.plot

keyword: calculation.IVCurve.plot

possible values: true or false

default value: false

description: If true, a plot will be given after the calculation.

an example:

calculation.IVCurve.plot = true