system.atoms = [
Atom("C", array([0.0, 0.0, 0.0])),
Atom("C", array([a * sqrt(3) / 2.0, a / 2.0, 0.0])),
Atom("C", array([a * sqrt(3) / 2.0, 3 * a / 2.0, 0.0])),
Atom("C", array([0.0, 2 * a, 0.0])),
]
four_atoms_cell = deepcopy(system.atoms)
shift_r = array([0.0, 3.0 * a, 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.spin_multiplier = 1
system.k_points = [array([-pi / sqrt(3) / a, 0.0, 0.0]), array([0.0, 0.0, 0.0]), array([pi / sqrt(3) / a, 0, 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()
lst = system.find_indeces_for_ldos(atom_idx=0)
print lst
plt = Plotter(system.name)
plt.plot_energy_bands_from_file()
#######################MoS2_MONOLAYER_WITH SOC#################################
a = 3.12
c = 3.11
system = System([a / 2. * array([1., sqrt(3), 0.]),
a / 2. * array([- 1., sqrt(3), 0.])],
mode="with_overlap", name="mos2_mono_SOC")
system.atoms = [Atom('Mo', array([0., a / sqrt(3), 0.])),
Atom('S', array([0., 2 * a / sqrt(3), c / 2.])),
Atom('S', array([0., 2 * a / sqrt(3), - c / 2.])),
]
system.spin_multiplier = 2
system.k_points = [array([0., 0., 0.]),
array([pi / a, -pi / sqrt(3) / a, 0]),
array([4 * pi / 3 / a, 0, 0]),
array([0., 0., 0.])]
system.make_k_mesh(100)
system.parameters = {
'S': {
'es': 7.6595,
'ep': -2.1537,
'ed': 8.7689,
'lambda': 0.2129,
},
'Mo': {
'es': 5.5994,
'ep': 6.7128,
'ed': 2.6429,
'lambda': 1.0675,
},
'SMo': {
'Vsss': -0.0917,
for k in xrange(N):
list_of_atoms.extend([Atom('C', i * system.vectors[0] / N +
j * system.vectors[1] / N +
k * system.vectors[2] / N +
array([0., 0., 0.])),
Atom('C', i * system.vectors[0] / N +
j * system.vectors[1] / N +
k * system.vectors[2] / N +
a / 4. * array([1., 1., 1.]))])
system.atoms = list_of_atoms
system.k_points = [array([pi / a, pi / a, pi / a]),
array([0., 0., 0.]),
array([0., 2 * pi / a, 0.]),
array([pi / 2 / a, 2 * pi / a, pi / 2 / a]),
array([0., 0., 0.]), ]
system.make_k_mesh(20)
system.parameters = {
'C': {
'es': 0,
'ep': 7.4,
},
'CC': {
'Vsss': -3.8,
'Vsps': 4.44,#10.25 * sqrt(3) / 4.,
'Vppp': -1.325,
'Vpps': 4.9
}
}
for i in xrange(len(system.atoms)):
system.atoms[i].orbitals = ['s', 'px', 'py', 'pz']
system.name = 'graphene_pz_time_eigvalsh' + str(N)
atoms_lst = []
for i in range(N):
for j in range(N):
atoms_lst.extend([Atom('C', i * system.vectors[0] / N +
j * system.vectors[1] / N +
array([0., a / sqrt(3), 0.])),
Atom('C', i * system.vectors[0] / N +
j * system.vectors[1] / N +
array([0., 2 * a / sqrt(3), 0.]))])
system.atoms = atoms_lst
system.k_points = [array([0., 0., 0.]),
array([pi / a, -pi / sqrt(3) / a, 0]),
array([4 * pi / 3 / a, 0, 0]),
array([0., 0., 0.])]
system.make_k_mesh(32)
system.parameters = {
'C': {
'es': 0,
'ep': 7.4,
},
'CC': {
'Vsss': -3.8,
'Vsps': 4.44,
'Vppp': -1.325,
'Vpps': 4.9
}
}
for i in xrange(len(system.atoms)):
system.atoms[i].orbitals = ['pz']
a = 1. # unit vector length
system = System([a / 2. * array([1., sqrt(3), 0.]),
a / 2. * array([- 1., sqrt(3), 0.])],
mode="standard", name='graphene_pd_gap')
system.atoms = [Atom('C', array([0., a / sqrt(3), 0.])),
Atom('C', array([0., 2 * a / sqrt(3), 0.])),
]
system.spin_multiplier = 1
distanse = 0.001
k_point = array([4 * pi / 3 / a, 0, 0])
l_point = array([pi / a, -pi / sqrt(3) / a, 0])
g_point = array([0, 0, 0])
l_side = k_point + (l_point - k_point) / norm(l_point - k_point) * distanse
g_side = k_point + (g_point - k_point) / norm(g_point - k_point) * distanse
system.k_points = [l_side, k_point, g_side]
system.make_k_mesh(30)
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
}
