读入Wannier90输出文件hr.dat构建实空间哈密顿量计算费米面

def get_uniformity_kpoint(n):
    kPoints = []
    for i in range(n):
        for j in range(n):
            kPoints.append(i/n * rec[0] + j/n * rec[1])
    np.save("kPoints.npy", np.array(kPoints))
    return kPoints

沿倒格式平行四边形均匀取点。进行前面计算。

通过平移的方法，还原出整个布里渊区。

import numpy as np
import matplotlib.cm as cm
import matplotlib.pyplot as plt
from mpl_toolkits.mplot3d.axes3d import Axes3D
from matplotlib.ticker import LinearLocator, FormatStrFormatter

basis_vector = [[1.37287871,1.37287871,-2.74575742],[-2.74575742,1.37287871,1.37287871],[13.36629497,13.36629497,13.36629497]]
V = np.dot(basis_vector[0], np.cross(basis_vector[1], basis_vector[2]) )
rec = [np.cross(basis_vector[1], basis_vector[2]) * 2 * np.pi / V,
       np.cross(basis_vector[2], basis_vector[0]) * 2 * np.pi / V,
       np.cross(basis_vector[0], basis_vector[1]) * 2 * np.pi / V]

print(rec)
nk = 200
Ek = np.load("Ek_mesh.npy")[:, 0]
Ek = Ek.reshape(nk, nk)
print(Ek.shape)

kPoints = np.load("kPoints.npy")
print(kPoints.shape)
kx = kPoints[:,0]
ky = kPoints[:,1]
print(kx.shape)
kx = kx.reshape(nk, nk)
ky = ky.reshape(nk, nk)



plt.contour(kx, ky, Ek, [0.0])
plt.contour(kx + rec[0][0] -rec[1][0] , ky + rec[0][1] -rec[1][1] , Ek, [0.0])
plt.contour(kx - rec[0][0], ky - rec[0][1] , Ek, [0.0])
plt.contour(kx - rec[1][0], ky - rec[1][1] , Ek, [0.0])
plt.contour(kx  +rec[0][0], ky + rec[0][1] , Ek, [0.0])
plt.show()