Material library

The tipsi material library contains:
  • single layer graphene with nearest neighbor hoppings
  • single layer antimonene
  • multilayer black phosphorus
  • single layer MoS2 and WS2

Graphene

tipsi.materials.graphene.hop_dict_nn(t=2.7, e=0.0)

Graphene nearest neighbor HopDict.

Parameters:
  • t (float) – hopping constant
  • e (float) – on-site potential
Returns:

hops – Graphene HopDict.

Return type:

tipsi.HopDict object

tipsi.materials.graphene.lattice(a=0.24)

Graphene lattice.

Parameters:a (float) – lattice constant
Returns:Graphene lattice.
Return type:tipsi.Lattice object
tipsi.materials.graphene.pbc(W, H, unit_cell_coords, orbital)

PBC for a diamond shaped graphene sample.

Parameters:
  • W (integer) – width of the sample, in unit cells
  • H (integer) – height of the sample, in unit cells
  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index
Returns:

  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index

tipsi.materials.graphene.pbc_rectangle(W, H, unit_cell_coords, orbital)

PBC for a rectangular graphene sample.

Parameters:
  • W (integer) – width of the sample, in unit cells
  • H (integer) – height of the sample, in unit cells
  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index
Returns:

  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index

tipsi.materials.graphene.pbc_rectangle_armchair(W, H, unit_cell_coords, orbital)

PBC for a rectangular graphene sample with an armchair boundary.

Parameters:
  • W (integer) – width of the sample, in unit cells
  • H (integer) – height of the sample, in unit cells
  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index
Returns:

  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index

tipsi.materials.graphene.pbc_rectangle_zigzag(W, H, unit_cell_coords, orbital)

PBC for a rectangular graphene sample with a zigzag boundary.

Parameters:
  • W (integer) – width of the sample, in unit cells
  • H (integer) – height of the sample, in unit cells
  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index
Returns:

  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index

tipsi.materials.graphene.sample(W=500, H=500, a=0.24, t=2.8, e=0.0, nr_processes=1)

Diamond shaped graphene sample.

Parameters:
  • W (integer) – width of the sample, in unit cells
  • H (integer) – height of the sample, in unit cells
  • a (float) – lattice constant, optional (default 0.24)
  • t (float) – hopping constant, optional (default 2.8)
  • e (float) – hopping constant, optional (default 0.0)
  • nr_processes (integer) – number of processes for sample building, optional (default 1)
Returns:

sample – Diamond shaped graphene sample.

Return type:

tipsi.Sample object

tipsi.materials.graphene.sample_rectangle(W=500, H=500, a=0.24, t=2.8, e=0.0, nr_processes=1)

Rectangular graphene sample.

Parameters:
  • W (integer) – width of the sample, in unit cells
  • H (integer) – height of the sample, in unit cells
  • a (float) – lattice constant, optional (default 0.24)
  • t (float) – hopping constant, optional (default 2.8)
  • e (float) – hopping constant, optional (default 0.0)
  • nr_processes (integer) – number of processes for sample building, optional (default 1)
Returns:

sample – Rectangular graphene sample.

Return type:

tipsi.Sample object

tipsi.materials.graphene.sheet(W, H)

Graphene SiteSet, diamond shaped.

Parameters:
  • W (integer) – width of the SiteSet, in unit cells
  • H (integer) – height of the SiteSet, in unit cells
Returns:

site_set – Diamond shaped graphene SiteSet.

Return type:

tipsi.SiteSet object

tipsi.materials.graphene.sheet_rectangle(W, H)

Graphene SiteSet, rectangular.

Parameters:
  • W (integer) – width of the SiteSet, in unit cells
  • H (integer) – height of the SiteSet, in unit cells
Returns:

site_set – Rectangular graphene SiteSet.

Return type:

tipsi.SiteSet object

Antimonene

tipsi.materials.antimonene.SOC_matrix(SOC_lambda)

On-site SOC matrix.

Parameters:SOC_lambda (float) – strength of spin orbit coupling
Returns:M – on-site SOC matrix
Return type:(6, 6) numpy array
tipsi.materials.antimonene.hop_dict(SOC=True, SOC_lambda=0.34)

Antimonene hopping dictionary.

Parameters:
  • SOC (bool) – set to True to include spin orbit coupling
  • SOC_lambda (float) – strength of spin orbit coupling
Returns:

hops – antimonene HopDict

Return type:

tipsi.HopDict object

tipsi.materials.antimonene.lattice(SOC=True, a=0.411975806, z=0.16455347)

Antimonene lattice.

Parameters:
  • SOC (bool) – set to True to include spin orbit coupling
  • a (float) – lattice constant
  • z (float) – vertical displacement
Returns:

Antimonene lattice.

Return type:

tipsi.Lattice object

tipsi.materials.antimonene.pbc(W, H, unit_cell_coords, orbital)

PBC for a rectangular antimonene sheet.

Parameters:
  • W (integer) – width of SiteSet in unit cells
  • H (integer) – height of SiteSet in unit cells
  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index
Returns:

  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index

tipsi.materials.antimonene.pbc_armchair(W, H, unit_cell_coords, orbital)

PBC for a rectangular antimonene sheet with an armchair edge.

Parameters:
  • W (integer) – width of SiteSet in unit cells
  • H (integer) – height of SiteSet in unit cells
  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index
Returns:

  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index

tipsi.materials.antimonene.pbc_zigzag(W, H, unit_cell_coords, orbital)

PBC for a rectangular antimonene sheet with a zigzag edge.

Parameters:
  • W (integer) – width of SiteSet in unit cells
  • H (integer) – height of SiteSet in unit cells
  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index
Returns:

  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index

tipsi.materials.antimonene.sample(W=500, H=500, SOC=True, SOC_lambda=0.34, a=0.411975806, z=0.16455347, nr_processes=1)

Rectangular antimonene sample.

Parameters:
  • W (integer) – width of the sample, in unit cells
  • H (integer) – height of the sample, in unit cells
  • SOC (bool) – set to True to include spin orbit coupling
  • SOC_lambda (float) – strength of spin orbit coupling
  • a (float) – lattice constant
  • z (float) – vertical displacement
  • nr_processes (integer) – number of processes for sample building, optional (default 1)
Returns:

sample – Antimonene sample.

Return type:

tipsi.Sample object

tipsi.materials.antimonene.sheet(W, H, SOC=True)

Antimonene SiteSet for a rectangular sheet.

Parameters:
  • W (integer) – width of SiteSet in unit cells
  • H (integer) – height of SiteSet in unit cells
  • SOC (bool) – set to True to include spin orbit coupling
Returns:

site_set – rectangular antimonene SiteSet

Return type:

tipsi.SiteSet object

Black phosphorus

tipsi.materials.black_phosphorus.hop_dict()

Black phosphorus HopDict.

Returns:hop_dict – Black phosphorus HopDict.
Return type:tipsi.HopDict object
tipsi.materials.black_phosphorus.lattice(dist_nn=0.22156, dist_nnb=0.07159, theta=48.395, thetaz=108.657, dist_nz=0.22378, dist_interz=0.54923)

Black phosphorus lattice.

Parameters:kinds of floats (all) – don’t touch them
Returns:Black phosphorus lattice.
Return type:tipsi.Lattice object
tipsi.materials.black_phosphorus.pbc(W, H, unit_cell_coords, orbital)

PBC for a rectangular black phosphorus sheet.

Parameters:
  • W (integer) – width of SiteSet in unit cells
  • H (integer) – height of SiteSet in unit cells
  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index
Returns:

  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index

tipsi.materials.black_phosphorus.sample(W=500, H=500, n_layers=1, nr_processes=1)

Multilayer rectangular black phosphorus sample.

Parameters:
  • W (integer) – width of the sample, in unit cells
  • H (integer) – height of the sample, in unit cells
  • n_layers (integer) – number of layers, optional (default 1)
  • nr_processes (integer) – number of processes for sample building, optional (default 1)
Returns:

sample – Rectangular black phosphorus sample.

Return type:

tipsi.Sample object

tipsi.materials.black_phosphorus.sheet(W, H, n_layers=1)

Multilayer black phosphorus sheet.

Parameters:
  • W (integer) – width of SiteSet in unit cells
  • H (integer) – height of SiteSet in unit cells
  • n_layers (integer) – number of layers
Returns:

site_set – rectangular black phosphorus sheet SiteSet

Return type:

tipsi.SiteSet object

MoS2 and Ws2

tipsi.materials.XS2.hop_dict(X='Mo')

MoS2/WS2 hopping dictionary

Parameters:X (string) – Either “Mo” or “W”.
Returns:hops – XS2 HopDict.
Return type:tipsi.HopDict object
tipsi.materials.XS2.lattice(a=0.312, d=0, z=1)

MoS2/WS2 lattice.

Parameters:
  • a (float) – lattice constant
  • d (float) – z-distance between Mo and S atoms
  • z (float) – interlayer distance
Returns:

XS2 lattice.

Return type:

tipsi.Lattice object

tipsi.materials.XS2.pbc_rectangle(W, H, unit_cell_coords, orbital)

PBC for a rectangular XS2 sample.

Parameters:
  • W (integer) – width of the sample, in unit cells
  • H (integer) – height of the sample, in unit cells
  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index
Returns:

  • unit_cell_coords (3-tuple of integers) – unit cell coordinates
  • orbital (integer) – orbital index

tipsi.materials.XS2.sheet_rectangle(W, H)

XS2 SiteSet, rectangular.

Parameters:
  • W (integer) – width of the SiteSet, in unit cells
  • H (integer) – height of the SiteSet, in unit cells
Returns:

site_set – Rectangular XS2 SiteSet.

Return type:

tipsi.SiteSet object