pybinding计算二维磷烯能带

最新推荐文章于 2024-08-28 07:35:17 发布

wwxy261

最新推荐文章于 2024-08-28 07:35:17 发布

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分类专栏：算法

本文链接：https://blog.csdn.net/wwxy1995/article/details/82825018

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导入模块

import numpy as np
import pybinding as pb
from math import pi, sin, cos
import matplotlib.pyplot as plt
pb.pltutils.use_style()
%matplotlib inline

定义模型体系，单轨道5hopping

def monolayer_4band(num_hoppings=5):
    """Monolayer phosphorene lattice using the four-band model
    Parameters
    ----------
    num_hoppings : int
        Number of hopping terms to consider: from t2 to t5.
    """
    a = 0.222  # nm
    ax = 0.438  # nm
    ay = 0.332  # nm
    theta = 96.79 * (pi / 180)
    phi = 103.69 * (pi / 180)

    lat = pb.Lattice(a1=[ax, 0], a2=[0, ay])

    h = a * sin(phi - pi / 2)
    s = 0.5 * ax - a * cos(theta / 2)
    lat.add_sublattices(('A', [-s/2,        -ay/2, h], 0),
                        ('B', [ s/2,        -ay/2, 0], 0),
                        ('C',