import numpy as np
SQRT2 = np.sqrt(2)
[docs]def bcc(atoms, a):
"""Body-centered cubic.
Li: 3.51 A
"""
amat = a * np.eye(a)
coords = a * np.asarray([[0, 0, 0], [1, 1, 1]]) / 2
atom = _make_atom(atoms, coords)
return amat, atom
[docs]def diamond(atoms=["C", "C"], a=3.57):
"""Silicon: a=5.431 A"""
amat = a * np.asarray([[0.5, 0.5, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5]])
coords = a * np.asarray([[0, 0, 0], [1, 1, 1]]) / 4
atom = _make_atom(atoms, coords)
return amat, atom
[docs]def graphene(atoms=["C", "C"], a=2.46, c=20.0):
"""
hBN: a=2.5A
hBeO: a=2.68A (VASP)"""
amat = np.asarray([[a, 0, 0], [a / 2, a * np.sqrt(3.0) / 2, 0], [0, 0, c]])
coords_internal = np.asarray([[2.0, 2.0, 3.0], [4.0, 4.0, 3.0]]) / 6
coords = np.dot(coords_internal, amat)
atom = _make_atom(atoms, coords)
return amat, atom
[docs]def graphite(atoms=["C", "C", "C", "C"], a=2.461, c=6.708):
"""a = 2.461 A , c = 6.708 A"""
amat = np.asarray([[a / 2, -a * np.sqrt(3.0) / 2, 0], [a / 2, +a * np.sqrt(3.0) / 2, 0], [0, 0, c]])
coords_internal = np.asarray(
[[0, 0, 1.0 / 4], [2.0 / 3, 1.0 / 3, 1.0 / 4], [0, 0, 3.0 / 4], [1.0 / 3, 2.0 / 3, 3.0 / 4]]
)
coords = np.dot(coords_internal, amat)
atom = _make_atom(atoms, coords)
return amat, atom
[docs]def rocksalt(atoms=["Na", "Cl"], a=5.6402, unitcell="primitive"):
"""
LiH: a=4.0834
LiF: a=4.0351
"""
if unitcell == "primitive":
amat = a * np.asarray([[0.5, 0.5, 0.0], [0.0, 0.5, 0.5], [0.5, 0.0, 0.5]])
internal = np.asarray([[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]])
coords = np.dot(internal, amat)
atom = _make_atom(atoms, coords)
return amat, atom
if unitcell == "primitive-af1":
# wrong:
# amat = a * np.asarray([
# [1/SQRT2, 0, 0],
# [0, 1/SQRT2, 0],
# [0, 0, 1]])
# internal = np.asarray([
# [0.0, 0.0, 0.0],
# [0.5, 0.5, 0.0],
# [0.0, 0.0, 0.5],
# [0.5, 0.5, 0.5]])
# arXiv:2207.12064v1:
amat = a * np.asarray([[0.5, 0, 0.5], [0.5, 0, -0.5], [0, 1, 0.0]])
coords = a / 2 * np.asarray([[0, 0, 0], [1, 0, 0], [1, 1, 0], [0, 1, 0]])
atom = _make_atom(2 * atoms, coords)
return amat, atom
if unitcell == "primitive-af2":
amat = a * np.asarray([[1.00, 0.50, 0.50], [0.50, 1.00, 0.50], [0.50, 0.50, 1.00]])
internal = np.asarray([[0.00, 0.00, 0.00], [0.25, 0.25, 0.25], [0.50, 0.50, 0.50], [0.75, 0.75, 0.75]])
coords = np.dot(internal, amat)
atom = _make_atom(2 * atoms, coords)
return amat, atom
if unitcell == "cubic":
amat = a * np.eye(3)
internal = np.asarray(
[
# Atom 1:
[0, 0, 0],
[0, 1 / 2, 1 / 2],
[1 / 2, 0, 1 / 2],
[1 / 2, 1 / 2, 0],
# Atom 2:
[0, 0, 1 / 2],
[0, 1 / 2, 0],
[1 / 2, 0, 0],
[1 / 2, 1 / 2, 1 / 2],
]
)
coords = np.dot(internal, amat)
atom = _make_atom(4 * [atoms[0]] + 4 * [atoms[1]], coords)
return amat, atom
raise ValueError
[docs]def perovskite(atoms=["Sr", "Ti", "O"], a=3.905):
if len(atoms) == 3:
atoms = [atoms[0], atoms[1]] + 3 * [atoms[2]]
amat = a * np.eye(3)
coords = a * np.asarray([[0, 0, 0], [1 / 2, 1 / 2, 1 / 2], [0, 1 / 2, 1 / 2], [1 / 2, 0, 1 / 2], [1 / 2, 1 / 2, 0]])
atom = _make_atom(atoms, coords)
return amat, atom
[docs]def perovskite_tetragonal(atoms=["Sr", "Ti", "O"], a=5.507, c=7.796, u=0.241):
"""This is the crystallographic ('quadruple') cell, not the primitive ('double') cell.
Lattice constants from PHYSICAL REVIEW MATERIALS 2, 013807 (2018).
DOI:10.1103/PhysRevMaterials.2.013807
becomes cubic with parameters:
a = 5.522 A, c = 2a0 = 7.810 A , u = 0.25
(see DOI: 10.1103/PhysRevB.83.134108)
"""
if a is None:
a = c / np.sqrt(2)
if c is None:
c = np.sqrt(2) * a
if len(atoms) == 3:
atoms = [atoms[0], atoms[1]] + 3 * [atoms[2]]
if len(atoms) == 5:
atoms = 4 * atoms
amat = a * np.eye(3)
amat[2, 2] = c
# coords_internal = a*np.asarray([
# [0 , 0.5 , 0.25], # Sr
# [0.5 , 0 , 0.75], # Sr
# [0.5 , 0 , 0.25], # Sr
# [0 , 0.5 , 0.75], # Sr
# [0 , 0 , 0], # Ti
# [0.5 , 0.5 , 0.5], # Ti
# [0 , 0 , 0.5], # Ti
# [0.5 , 0.5 , 0], # Ti
# [0 , 0 , 0.25], # O (4a)
# [0.5 , 0.5 , 0.75], # O (4a)
# [0 , 0 , 0.75], # O (4a)
# [0.5 , 0.5 , 0.25], # O (4a)
# [u , 0.5+u , 0], # O
# [0.5+u , u , 0.5], # O
# [-u , 0.5-u , 0], # O
# [0.5-u , -u , 0.5], # O
# [0.5-u , u , 0], # O
# [-u , 0.5+u , 0.5], # O
# [0.5+u , -u , 0], # O
# [u , 0.5-u , 0.5], # O
# ])
# Order?
coords_internal = np.asarray(
[
[0, 0.5, 0.25], # Sr
[0, 0, 0], # Ti
[0, 0, 0.25], # O (4a)
[u, 0.5 + u, 0], # O
[0.5 + u, u, 0.5], # O
[0.5, 0, 0.75], # Sr
[0.5, 0.5, 0.5], # Ti
[0.5, 0.5, 0.75], # O (4a)
[-u, 0.5 - u, 0], # O
[0.5 - u, -u, 0.5], # O
[0.5, 0, 0.25], # Sr
[0, 0, 0.5], # Ti
[0, 0, 0.75], # O (4a)
[0.5 - u, u, 0], # O
[-u, 0.5 + u, 0.5], # O
[0, 0.5, 0.75], # Sr
[0.5, 0.5, 0], # Ti
[0.5, 0.5, 0.25], # O (4a)
[0.5 + u, -u, 0], # O
[u, 0.5 - u, 0.5], # O
]
)
coords = np.dot(coords_internal, amat)
atom = _make_atom(atoms, coords)
return amat, atom
def _make_atom(atoms, coords):
atom = []
for i in range(len(atoms)):
if atoms[i] is not None:
atom.append([atoms[i], coords[i]])
return atom