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graphene_ac_ribbons.py
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graphene_ac_ribbons.py
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from atom.model import Atom
from system.model import System
from numpy import array, sqrt, pi
from plotter.plotter import Plotter
from copy import deepcopy
######################ZigZag_GRAPHENE_ribbon_WITH SOC##########################
a = 1. # C-C bond length
n = 2
system = System([array([0, a * 3, 0.])], mode="standard")
system.name = 'ac_ribbon_SOC_{}_pz'.format(n)
system.atoms = [Atom('C', array([0., 0., 0.])),
Atom('C', array([a * sqrt(3) / 2., a / 2., 0.])),
Atom('C', array([a * sqrt(3) / 2., 3 * a / 2., 0.])),
Atom('C', array([0., 2 * a, 0.])),
]
four_atoms_cell = deepcopy(system.atoms)
shift_r = array([a * sqrt(3), 0., 0.])
for i in range(1, n):
for atom in four_atoms_cell:
new_atom = deepcopy(atom)
new_atom.r = new_atom.r + i * shift_r
system.atoms.append(new_atom)
# system.atoms.append(Atom('C', array([0., 0., 0.]) + n * shift_r))
# system.atoms.append(Atom('C', array([0., 2 * a, 0.]) + n * shift_r))
system.spin_multiplier = 2
system.k_points = [array([0., - pi / 3 / a, 0.]),
array([0., 0., 0.]),
array([0., pi / 3 / a, 0]),
]
system.make_k_mesh(150)
system.parameters = {
'C': {
'ep': 1.2057,
'ed': 24.1657,
'lambda': 0.001
},
'CC': {
'Vppp': -3.26,
'Vpps': 0.0,
'Vpds': 0.0,
'Vpdp': 2.4,
'Vdds': 0.0,
'Vddp': 3.6,
'Vddd': -7.4
}
}
for i in xrange(len(system.atoms)):
system.atoms[i].orbitals = ['pz', 'dxy', 'dyz', 'dxz', 'dx2-y2', 'dz2']
system.just_do_main_magic()
plt = Plotter(system.name)
plt.plot_energy_bands_from_file()