Common geometries (sisl.geom
)¶
A variety of default geometries.
Basic¶
-
sisl.geom.
sc
(alat, atom)[source] Simple cubic lattice with 1 atom
Parameters: - alat : float
lattice parameter
- atom : Atom
the atom in the SC lattice
-
sisl.geom.
bcc
(alat, atom, orthogonal=False)[source] Body centered cubic lattice with 1 (non-orthogonal) or 2 atoms (orthogonal)
Parameters: - alat : float
lattice parameter
- atom : Atom
the atom in the BCC lattice
- orthogonal : bool, optional
whether the lattice is orthogonal (2 atoms)
-
sisl.geom.
fcc
(alat, atom, orthogonal=False)[source] Face centered cubic lattice with 1 (non-orthogonal) or 4 atoms (orthogonal)
Parameters: - alat : float
lattice parameter
- atom : Atom
the atom in the FCC lattice
- orthogonal : bool, optional
whether the lattice is orthogonal (4 atoms)
-
sisl.geom.
hcp
(a, atom, coa=1.63333, orthogonal=False)[source] Hexagonal closed packed lattice with 2 (non-orthogonal) or 4 atoms (orthogonal)
Parameters: - alat : float
lattice parameter
- atom : Atom
the atom in the HCP lattice
- orthogonal : bool, optional
whether the lattice is orthogonal (4 atoms)
2D materials¶
-
sisl.geom.
honeycomb
(bond, atom, orthogonal=False)[source] Honeycomb lattice with 2 or 4 atoms per unit-cell, latter orthogonal cell
This enables creating BN lattices with ease, or graphene lattices.
Parameters: - bond : float
bond length between atoms (not lattice constant)
- atom : Atom
the atom (or atoms) that the honeycomb lattice consists of
- orthogonal : bool, optional
if True returns an orthogonal lattice
See also
graphene
- the equivalent of this, but with default of Carbon atoms
-
sisl.geom.
graphene
(bond=1.42, atom=None, orthogonal=False)[source] Graphene lattice with 2 or 4 atoms per unit-cell, latter orthogonal cell
Parameters: - bond : float
bond length between atoms (not lattice constant)
- atom : Atom, optional
the atom (or atoms) that the honeycomb lattice consists of. Default to Carbon atom.
- orthogonal : bool, optional
if True returns an orthogonal lattice
See also
honeycomb
- the equivalent of this, but with non-default atoms
Nanotube¶
-
sisl.geom.
nanotube
(bond, atom=None, chirality=(1, 1))[source] Nanotube with user-defined chirality.
This routine is implemented as in ASE with some cosmetic changes.
Parameters: - bond: float
length between atoms in nano-tube
- atom: Atom(6)
nanotube atoms
- chirality: (int, int)
chirality of nanotube (n, m)