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 }