固体物理学(黄昆)
晶格周期性的函数
记晶格基矢
a
1
,
a
2
,
a
3
a_1, a_2, a_3
a1,a2,a3和倒格矢
b
1
,
b
2
,
b
3
b_1,b_2,b_3
b1,b2,b3。一个具有晶格周期性的函数可以定义为:
V
:
R
3
→
C
x
↦
V
(
x
)
\begin{aligned} \mathcal{V}: &\mathbb{R}^3 &\to &\mathbb{C} \\ &x &\mapsto&V(x) \end{aligned}
V:R3x→↦CV(x)
其中,
V
∈
V
V\in\mathcal{V}
V∈V满足下式:
V
(
x
)
=
V
(
x
+
l
1
a
1
+
l
2
a
2
+
l
3
a
3
)
,
l
1
,
l
2
,
l
3
∈
Z
V(x) = V(x + l_1a_1 + l_2a_2 + l_3a_3), l_1,l_2,l_3 \in \mathbb{Z}
V(x)=V(x+l1a1+l2a2+l3a3),l1,l2,l3∈Z
若记
x
=
ξ
1
a
1
+
ξ
2
a
2
+
ξ
3
a
3
x=\xi_1a_1+\xi_2a_2+\xi_3a_3
x=ξ1a1+ξ2a2+ξ3a3和函数
W
:
R
3
→
C
(
ξ
1
,
ξ
2
,
ξ
3
)
↦
W
(
ξ
1
,
ξ
2
,
ξ
3
)
\begin{aligned} \mathcal{W}: &\mathbb{R}^3 &\to &\mathbb{C} \\ &(\xi_1,\xi_2,\xi_3) &\mapsto&W(\xi_1,\xi_2,\xi_3) \end{aligned}
W:R3(ξ1,ξ2,ξ3)→↦CW(ξ1,ξ2,ξ3)
则,
∀
V
∈
V
,
∃
W
∈
W
\forall V\in\mathcal{V}, \exists W\in \mathcal{W}
∀V∈V,∃W∈W,使得:
W
(
ξ
1
,
ξ
2
,
ξ
3
)
=
V
(
ξ
1
a
1
+
ξ
2
a
2
+
ξ
3
a
3
)
=
V
(
x
)
W(\xi_1,\xi_2,\xi_3) = V(\xi_1a_1+\xi_2a_2+\xi_3a_3) = V(x)
W(ξ1,ξ2,ξ3)=V(ξ1a1+ξ2a2+ξ3a3)=V(x)
其中,
W
W
W满足周期性:
W
(
ξ
1
,
ξ
2
,
ξ
3
)
=
W
(
ξ
1
+
l
1
,
ξ
2
+
l
2
,
ξ
3
+
l
3
)
,
l
1
,
l
2
,
l
3
∈
Z
W(\xi_1,\xi_2,\xi_3) = W(\xi_1+l_1,\xi_2+l_2,\xi_3+l_3) , l_1,l_2,l_3 \in \mathbb{Z}
W(ξ1,ξ2,ξ3)=W(ξ1+l1,ξ2+l2,ξ3+l3),l1,l2,l3∈Z
将
W
W
W展开成傅里叶级数:
W
(
ξ
1
,
ξ
2
,
ξ
3
)
=
∑
h
1
,
h
2
,
h
3
∈
Z
0
→
∞
w
h
1
,
h
2
,
h
3
e
2
π
i
(
h
1
ξ
1
+
h
2
ξ
2
+
h
3
ξ
3
)
W(\xi_1,\xi_2,\xi_3) = \sum_{h_1,h_2,h_3 \in\mathbb{Z}}^{0\to\infty} w_{h_1,h_2,h_3} \mathrm{e}^{2\pi \mathrm{i} (h_1\xi_1 + h_2\xi_2+h_3\xi_3)}
W(ξ1,ξ2,ξ3)=h1,h2,h3∈Z∑0→∞wh1,h2,h3e2πi(h1ξ1+h2ξ2+h3ξ3)
如何求取傅里叶展开的系数,书中是直接给了答案,但是我对于傅里叶相关的知识已经忘差不多了,只好重新推导一下:
对于
w
0
,
0
,
0
w_{0, 0, 0}
w0,0,0的情况,比较简单,两边同时在区间
[
0
,
1
)
3
[0,1)^3
[0,1)3上积分:
∫
0
1
∫
0
1
∫
0
1
W
(
ξ
1
,
ξ
2
,
ξ
3
)
d
ξ
1
d
ξ
2
d
ξ
3
=
∑
h
1
,
h
2
,
h
3
∈
Z
0
→
∞
w
h
1
,
h
2
,
h
3
∫
0
1
∫
0
1
∫
0
1
e
2
π
i
(
h
1
ξ
1
+
h
2
ξ
2
+
h
3
ξ
3
)
d
ξ
1
d
ξ
2
d
ξ
3
=
w
0
,
0
,
0
\begin{aligned} \int_{0}^1\int_{0}^1\int_{0}^1 W(\xi_1,\xi_2,\xi_3) \mathrm{d}\xi_1 \mathrm{d}\xi_2 \mathrm{d}\xi_3 &= \sum_{h_1,h_2,h_3 \in\mathbb{Z}}^{0\to\infty} w_{h_1,h_2,h_3} \int_{0}^1\int_{0}^1\int_{0}^1 \mathrm{e}^{2\pi \mathrm{i} (h_1\xi_1 + h_2\xi_2+h_3\xi_3)} \mathrm{d}\xi_1 \mathrm{d}\xi_2 \mathrm{d}\xi_3 \\ &= w_{0, 0, 0} \end{aligned}
∫01∫01∫01W(ξ1,ξ2,ξ3)dξ1dξ2dξ3=h1,h2,h3∈Z∑0→∞wh1,h2,h3∫01∫01∫01e2πi(h1ξ1+h2ξ2+h3ξ3)dξ1dξ2dξ3=w0,0,0
对于其他情况,我们先验证基的正交性。设函数:
F
:
R
3
→
C
(
ξ
1
,
ξ
2
,
ξ
3
)
↦
f
h
1
,
h
2
,
h
3
(
ξ
1
,
ξ
2
,
ξ
3
)
=
e
2
π
i
(
h
1
ξ
1
+
h
2
ξ
2
+
h
3
ξ
3
)
,
h
1
,
h
2
,
h
3
∈
Z
\begin{aligned} \mathcal{F}:&\mathbb{R}^3&\to&\mathbb{C} \\ &(\xi_1,\xi_2,\xi_3)&\mapsto&f_{h_1,h_2,h_3}(\xi_1,\xi_2,\xi_3)=\mathrm{e}^{2\pi\mathrm{i}(h_1\xi_1+h_2\xi_2+h_3\xi_3)}, h_1,h_2,h_3 \in\mathbb{Z} \end{aligned}
F:R3(ξ1,ξ2,ξ3)→↦Cfh1,h2,h3(ξ1,ξ2,ξ3)=e2πi(h1ξ1+h2ξ2+h3ξ3),h1,h2,h3∈Z
设
f
i
1
,
i
2
,
i
3
,
f
j
1
,
j
2
,
j
3
∈
F
f_{i_1,i_2,i_3},f_{j_1,j_2,j_3}\in\mathcal{F}
fi1,i2,i3,fj1,j2,j3∈F,有:
<
f
i
1
,
i
2
,
i
3
,
f
j
1
,
j
2
,
j
3
>
=
∫
0
1
∫
0
1
∫
0
1
(
f
i
1
,
i
2
,
i
3
)
∗
f
j
1
,
j
2
,
j
3
d
ξ
1
d
ξ
2
d
ξ
3
=
∫
0
1
∫
0
1
∫
0
1
(
e
2
π
i
(
i
1
ξ
1
+
i
2
ξ
2
+
i
3
ξ
3
)
)
∗
e
2
π
i
(
j
1
ξ
1
+
j
2
ξ
2
+
j
3
ξ
3
)
d
ξ
1
d
ξ
2
d
ξ
3
=
∫
0
1
∫
0
1
∫
0
1
e
2
π
i
(
(
j
1
−
i
1
)
ξ
1
+
(
j
2
−
i
2
)
ξ
2
+
(
j
3
−
i
3
)
ξ
3
)
d
ξ
1
d
ξ
2
d
ξ
3
=
∫
0
1
e
2
π
i
(
j
1
−
i
1
)
ξ
1
d
ξ
1
∫
0
1
e
2
π
i
(
j
2
−
i
2
)
ξ
2
d
ξ
2
∫
0
1
e
2
π
i
(
j
3
−
i
3
)
ξ
3
d
ξ
3
=
{
0
(
i
1
,
i
2
,
i
3
)
≠
(
j
1
,
j
2
,
j
3
)
1
(
i
1
,
i
2
,
i
3
)
=
(
j
1
,
j
2
,
j
3
)
\begin{aligned} <f_{i_1,i_2,i_3},f_{j_1,j_2,j_3}> &= \int_0^1\int_0^1\int_0^1\left(f_{i_1,i_2,i_3}\right)^*f_{j_1,j_2,j_3} \mathrm{d}\xi_1 \mathrm{d}\xi_2 \mathrm{d}\xi_3 \\ &=\int_0^1\int_0^1\int_0^1\left(\mathrm{e}^{2\pi\mathrm{i}(i_1\xi_1+i_2\xi_2+i_3\xi_3)}\right)^*\mathrm{e}^{2\pi\mathrm{i}(j_1\xi_1+j_2\xi_2+j_3\xi_3)}\mathrm{d}\xi_1 \mathrm{d}\xi_2 \mathrm{d}\xi_3 \\ &= \int_0^1\int_0^1\int_0^1\mathrm{e}^{2\pi\mathrm{i}\left((j_1-i_1)\xi_1+(j_2-i_2)\xi_2+(j_3-i_3)\xi_3\right)}\mathrm{d}\xi_1 \mathrm{d}\xi_2 \mathrm{d}\xi_3 \\ &= \int_0^1\mathrm{e}^{2\pi\mathrm{i}(j_1-i_1)\xi_1}\mathrm{d}\xi_1 \int_0^1\mathrm{e}^{2\pi\mathrm{i}(j_2-i_2)\xi_2}\mathrm{d}\xi_2 \int_0^1\mathrm{e}^{2\pi\mathrm{i}(j_3-i_3)\xi_3}\mathrm{d}\xi_3 \\ &= \left\{\begin{aligned} &0 \,\,\,& (i_1,i_2,i_3)\neq (j_1,j_2,j_3)\\ &1 & (i_1,i_2,i_3) = (j_1,j_2,j_3) \end{aligned}\right. \end{aligned}
<fi1,i2,i3,fj1,j2,j3>=∫01∫01∫01(fi1,i2,i3)∗fj1,j2,j3dξ1dξ2dξ3=∫01∫01∫01(e2πi(i1ξ1+i2ξ2+i3ξ3))∗e2πi(j1ξ1+j2ξ2+j3ξ3)dξ1dξ2dξ3=∫01∫01∫01e2πi((j1−i1)ξ1+(j2−i2)ξ2+(j3−i3)ξ3)dξ1dξ2dξ3=∫01e2πi(j1−i1)ξ1dξ1∫01e2πi(j2−i2)ξ2dξ2∫01e2πi(j3−i3)ξ3dξ3={01(i1,i2,i3)=(j1,j2,j3)(i1,i2,i3)=(j1,j2,j3)
因此,取基
e
2
π
i
(
h
1
ξ
1
+
h
2
ξ
2
+
h
3
ξ
3
)
\mathrm{e}^{2\pi \mathrm{i} (h_1\xi_1 + h_2\xi_2+h_3\xi_3)}
e2πi(h1ξ1+h2ξ2+h3ξ3)和
W
W
W的内积有:
<
e
2
π
i
(
h
1
ξ
1
+
h
2
ξ
2
+
h
3
ξ
3
)
,
W
(
ξ
1
,
ξ
2
,
ξ
3
)
>
=
∑
i
1
,
i
2
,
i
3
∈
Z
0
→
∞
<
e
−
2
π
i
(
h
1
ξ
1
+
h
2
ξ
2
+
h
3
ξ
3
)
,
w
i
1
,
i
2
,
i
3
e
2
π
i
(
i
1
ξ
1
+
i
2
ξ
2
+
i
3
ξ
3
)
>
=
w
h
1
,
h
2
,
h
3
\begin{aligned} <\mathrm{e}^{2\pi \mathrm{i} (h_1\xi_1 + h_2\xi_2+h_3\xi_3)}, W(\xi_1,\xi_2,\xi_3)> &= \sum_{i_1,i_2,i_3 \in\mathbb{Z}}^{0\to\infty} < \mathrm{e}^{-2\pi \mathrm{i} (h_1\xi_1 + h_2\xi_2+h_3\xi_3)},w_{i_1,i_2,i_3} \mathrm{e}^{2\pi \mathrm{i} (i_1\xi_1 + i_2\xi_2+i_3\xi_3)}> \\ &= w_{h_1,h_2,h_3} \end{aligned}
<e2πi(h1ξ1+h2ξ2+h3ξ3),W(ξ1,ξ2,ξ3)>=i1,i2,i3∈Z∑0→∞<e−2πi(h1ξ1+h2ξ2+h3ξ3),wi1,i2,i3e2πi(i1ξ1+i2ξ2+i3ξ3)>=wh1,h2,h3
即,系数可由下式求得:
w
h
1
,
h
2
,
h
3
=
∫
0
1
∫
0
1
∫
0
1
e
−
2
π
i
(
h
1
ξ
1
+
h
2
ξ
2
+
h
3
ξ
3
)
W
(
ξ
1
,
ξ
2
,
ξ
3
)
d
ξ
1
d
ξ
2
d
ξ
3
w_{h_1,h_2,h_3} =\int_0^1\int_0^1\int_0^1 \mathrm{e}^{-2\pi \mathrm{i} (h_1\xi_1 + h_2\xi_2+h_3\xi_3)}W(\xi_1,\xi_2,\xi_3) \mathrm{d}\xi_1 \mathrm{d}\xi_2 \mathrm{d}\xi_3
wh1,h2,h3=∫01∫01∫01e−2πi(h1ξ1+h2ξ2+h3ξ3)W(ξ1,ξ2,ξ3)dξ1dξ2dξ3
接下来进行换元,对
(
ξ
1
,
ξ
2
,
ξ
3
)
(\xi_1,\xi_2,\xi_3)
(ξ1,ξ2,ξ3)的积分域
[
0
,
1
)
3
[0,1)^3
[0,1)3,换为:
D
=
{
x
∈
R
3
∣
x
=
ξ
1
a
1
+
ξ
2
a
2
+
ξ
3
a
3
,
(
ξ
1
,
ξ
2
,
ξ
3
)
∈
[
0
,
1
)
3
}
D = \left\{x\in\mathbb{R}^3 | x=\xi_1a_1+\xi_2a_2+\xi_3a_3, (\xi_1,\xi_2,\xi_3)\in[0,1)^3\right\}
D={x∈R3∣x=ξ1a1+ξ2a2+ξ3a3,(ξ1,ξ2,ξ3)∈[0,1)3}
则有:
d
x
=
∣
a
1
⋅
(
a
2
×
a
3
)
∣
d
ξ
1
d
ξ
2
d
ξ
3
\mathrm{d}x = |a_1 \cdot (a_2 \times a_3)| \mathrm{d}\xi_1 \mathrm{d}\xi_2 \mathrm{d}\xi_3
dx=∣a1⋅(a2×a3)∣dξ1dξ2dξ3
结合倒格矢,可以将傅里叶展开及其系数重新写为以
x
x
x为变量的形式:
V
(
x
)
=
∑
h
1
,
h
2
,
h
3
∈
Z
0
→
∞
v
h
1
,
h
2
,
h
3
e
2
π
i
(
h
1
b
1
⋅
x
+
h
2
b
2
⋅
x
+
h
3
b
3
⋅
x
)
=
∑
h
1
,
h
2
,
h
3
∈
Z
0
→
∞
v
h
1
,
h
2
,
h
3
e
2
π
i
(
h
1
b
1
+
h
2
b
2
+
h
3
b
3
)
⋅
x
\begin{aligned} V(x) &= \sum_{h_1,h_2,h_3 \in\mathbb{Z}}^{0\to\infty} v_{h_1,h_2,h_3} \mathrm{e}^{2\pi \mathrm{i} (h_1b_1\cdot x + h_2b_2\cdot x+h_3b_3\cdot x)} \\ &= \sum_{h_1,h_2,h_3 \in\mathbb{Z}}^{0\to\infty} v_{h_1,h_2,h_3} \mathrm{e}^{2\pi \mathrm{i} (h_1b_1 + h_2b_2+h_3b_3)\cdot x} \end{aligned}
V(x)=h1,h2,h3∈Z∑0→∞vh1,h2,h3e2πi(h1b1⋅x+h2b2⋅x+h3b3⋅x)=h1,h2,h3∈Z∑0→∞vh1,h2,h3e2πi(h1b1+h2b2+h3b3)⋅x
系数:
v
h
1
,
h
2
,
h
3
=
∫
D
e
−
2
π
i
(
h
1
b
1
+
h
2
b
2
+
h
3
b
3
)
⋅
x
V
(
x
)
d
x
v_{h_1,h_2,h_3} =\int_D \mathrm{e}^{-2\pi \mathrm{i} (h_1b_1 + h_2b_2+h_3b_3)\cdot x}V(x) \mathrm{d}x
vh1,h2,h3=∫De−2πi(h1b1+h2b2+h3b3)⋅xV(x)dx