在谈Tight-Binding二维三维沿着高对称能带

 对于简单晶格体系，需要手动给出实空间晶格常数，晶格矢量，倒格矢和高对称点坐标。同时需要解析推导出哈密顿量公式，当然也有办法完全自动化，但是需要写很多辅助代码。

def ham(miu, tij, la, k1):
    det1 = la * np.array([3 / 2, np.sqrt(3) / 2])
    det2 = la * np.array([3 / 2, -np.sqrt(3) / 2])  
    h1 = np.zeros((2, 2), dtype=complex)
    h1[0, 0] = miu
    h1[1, 1] = -miu
    h1[0, 1] = -tij * cmath.exp(1j * np.dot(k1, det1)) + -tij * cmath.exp(1j * np.dot(k1, det2)) - tij
    h1[1, 0] = h1[0, 1].conj()
    return h1

然后沿着高对称点的路径均匀插值得到一系列K点（这里直接调用numpy.linspace函数），然后即可计算能带。

def One_dim_Band():
    la = 1  
    tij = 1 
    miu = 0 
    n_step = 100  
    n_high_k = 3  
    gama = [0, 0] 
    m = (2 * np.pi / 3 / la) * np.array([1.0, 0.0])
    k = (2 * np.pi / 3 / la) * np.array([1.0, (1 / np.sqrt(3))])
    high_point = ("Gama", "M", "K", "Gama")  
    high_path = np.concatenate((gama, m, k, gama), axis=0)  
    high_path = high_path.reshape(n_high_k + 1, 2)  
    k_list = np.linspace(1, 10, n_high_k * n_step)  
    eig_list = np.zeros((n_high_k, n_step, 2)) 
    for i in range(0, n_high_k):
        k_path = np.linspace(high_path[i, :], high_path[i + 1, :], n_step)  # 高对称路径坐标列表
        for n in np.arange(0, n_step):
            h = ham(miu, tij, la, k_path[n])  
            eig_list[i, n, :], vet = np.linalg.eigh(h)
    eig_list = eig_list.reshape(n_high_k * n_step, 2)
    Draw_1d(k_list, eig_list, high_point)

画能带图：

def Draw_1d(x, y, k_path):
    """画图函数"""
    Ef = np.zeros(x.size)  # 费米能
    plt.plot(x, y, "b")
    plt.plot(x, Ef, "r", linestyle='--')  # 标记费米面而画的一条虚线
    x_axis = np.linspace(1, 10, len(k_path))
    plt.xticks(x_axis, k_path)
    k_x = np.full(x.size, x_axis[2])
    k_y = np.linspace(np.min(y), np.max(y), x.size)
    plt.plot(k_x, k_y, "r", linestyle='--')  # k_x和k_y是为了标记狄拉克点而画的一条虚线
    plt.xlim(x_axis[0], x_axis[-1])
    plt.ylim(np.min(y))
    plt.ylabel("Energy")
    plt.title("1D Band")
    #plt.savefig("Graphene_1D_Band.jpg", dpi=300)
    plt.show()