Crystal{ }

Calling sequence

Crystal{ ... }

Properties

  • usage: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;group}}\)

Functionality

Specifies information needed to calculate crystal-related properties such as strain, piezo- and pyro-electric effects. If this section is absent, no strain, no piezo- and no pyro-electricity will be taken into account.

The following keywords are available within this group:

CrystalStructure

Calling sequence

Crystal{ CrystalStructure = }

Properties

  • type: \(\mathrm{character\;string}\)

  • choices: Zincblende; Wurtzite

Functionality

Specifies the crystal structure among Zincblende and Wurtzite.

Example
Crystal{
    CrystalStructure = "Zincblende"
}

Orientation{ }

Calling sequence

Crystal{ Orientation{ ... } }

Dependencies
Functionality

Specifies the \((hkl)\) Miller indices to define the orientation of the substrate on which the heterostructure is grown. The crystal coordinate system is rotated into the simulation coordinate system. The growth direction (simulation axis \(z\)) is perpendicular to the substrate (\(xy\)-plane). The crystal and thus all anisotropic material properties are rotated accordingly.

Example
Crystal{
    Orientation{
        zAxis{
            h = 0
            k = 0
            l = 1
        }

        yAxis{
            h = 0
            k = 1
            l = 0
        }
    }
}

Orientation{ xAxis{ } }

Calling sequence

Crystal{ Orientation{ xAxis{ ... } } }

Functionality

Specifies the Miller indices \((hkl)\) of the plane perpendicular to the x direction.

Orientation{ xAxis{ h } }

Calling sequence

Crystal{ Orientation{ xAxis{ h = } } }

Properties

  • type: \(\mathrm{integer}\)

Orientation{ xAxis{ k } }

Calling sequence

Crystal{ Orientation{ xAxis{ k = } } }

Properties

  • type: \(\mathrm{integer}\)

Orientation{ xAxis{ l } }

Calling sequence

Crystal{ Orientation{ xAxis{ l = } } }

Properties

  • type: \(\mathrm{integer}\)

Orientation{ yAxis{ } }

Calling sequence

Crystal{ Orientation{ yAxis{ ... } } }

Functionality

Specifies the Miller indices \((hkl)\) of the plane perpendicular to the y direction.

Orientation{ zAxis{ } }

Calling sequence

Crystal{ Orientation{ zAxis{ ... } } }

Functionality

Specifies the Miller indices \((hkl)\) of the plane perpendicular to the z direction.

MaterialSubstrate{ }

Calling sequence

Crystal{ MaterialSubstrate{ } }

Functionality

Specifies the substrate material. Its lattice constants are used to calculate strain.

Examples
Crystal{
    MaterialSubstrate{
        Name = "GaAs"
    }
}

Crystal{
    MaterialSubstrate{
        Name = "Ga(x)In(1-x)Sb"
        AlloyComposition = 0.65
    }
}

MaterialSubstrate{ Name }

Calling sequence

Crystal{ MaterialSubstrate{ Name } }

Properties

  • type: \(\mathrm{character\;string}\)

Functionality

Specifies the material by alias defined by Material{ Alias }.

MaterialSubstrate{ AlloyComposition }

Calling sequence

Crystal{ MaterialSubstrate{ AlloyComposition } }

Properties

  • type: \(\mathrm{real\;number}\)

  • type: \(\mathrm{vector\;of\;2\;real\;numbers}\)

Functionality

Specifies the alloy content of ternaries (scalar value) and quaternaries (2-dimensional vector).

Strain

Calling sequence

Crystal{ Strain }

Properties

  • choices: yes; no

  • default: no

Functionality

Include (yes) or neglect (no) strain in the calculation. If yes, a folder Strain is created in the output folder.

Example
Crystal{
    Strain = yes
}

Piezoelectricity

Calling sequence

Crystal{ Piezoelectricity }

Properties

  • choices: yes; no

  • default: no

Functionality

Include (yes) or neglect (no) piezoelectricity in the calculation. If yes, a folder Polarization is created in the output folder.

Example
Crystal{
    Piezoelectricity = yes
}

Pyroelectricity

Calling sequence

Crystal{ Pyroelectricity }

Properties

  • choices: yes; no

  • default: no

Functionality

Include (yes) or neglect (no) pyroelectricity (also called spontaneous polarization) in the calculation. Only relevant for wurtzite crystals.

Example
Crystal{
    Pyroelectricity = yes
}

Last update: 31/10/2024