我们假设声子有力矩阵F,给出动量为k,解出来的声子频率为
![equation?tex=%5Comega_k](https://www.zhihu.com/equation?tex=%5Comega_k)
,则根据量子力学,声子的能量为
![equation?tex=%5Chbar%5Comega_k](https://www.zhihu.com/equation?tex=%5Chbar%5Comega_k)
.
假设我们的晶格体系有n*n*n个晶格(取周期性边界条件),力矩阵解出来动量为k的的本征振幅为
![equation?tex=%28x_1%2Cx_2%2Cx_3...x_n%29](https://www.zhihu.com/equation?tex=%28x_1%2Cx_2%2Cx_3...x_n%29)
,则按照经典振动模型,在第p个格子内的晶格振动位移为
![equation?tex=Re%28e%5E%7Bi%28kx_p-%5Comega+t%29%7Dx_n+%29](https://www.zhihu.com/equation?tex=Re%28e%5E%7Bi%28kx_p-%5Comega+t%29%7Dx_n+%29)
,速度为
![equation?tex=Im+%28e%5E%7Bi%28kx_p-%5Comega+t%29%7D%5Comega+x_n%29](https://www.zhihu.com/equation?tex=Im+%28e%5E%7Bi%28kx_p-%5Comega+t%29%7D%5Comega+x_n%29)
,而对于简谐振动来说,在一个周期内,时间对动能的积分和对势能的积分相同,都等于总能量对时间积分的1/2。证明:
将k代入后可知该条成立。因此该晶格振动的动能为
因此总能量为
![equation?tex=%5Cfrac%7B1%7D%7B4%7Dn%5E3%5Comega%5E2%5Csum_iM_ix%5E2_i](https://www.zhihu.com/equation?tex=%5Cfrac%7B1%7D%7B4%7Dn%5E3%5Comega%5E2%5Csum_iM_ix%5E2_i)
.
表面看上去声子的能量和
![equation?tex=n%5E3](https://www.zhihu.com/equation?tex=n%5E3)
成正比,这导致单声子振幅和
![equation?tex=n%5E%7B3%2F2%7D](https://www.zhihu.com/equation?tex=n%5E%7B3%2F2%7D)
成反比,但是实际上n多了的话,声子的模式数也多了,所以在统计学的意义上,整个物理体系是不变的。
令
![equation?tex=%5Cfrac%7B1%7D%7B4%7Dn%5E3%5Comega%5E2%5Csum_iM_ix%5E2_i%3D%281%2F2%29%5Chbar%5Comega](https://www.zhihu.com/equation?tex=%5Cfrac%7B1%7D%7B4%7Dn%5E3%5Comega%5E2%5Csum_iM_ix%5E2_i%3D%281%2F2%29%5Chbar%5Comega)
可知
![equation?tex=x_i](https://www.zhihu.com/equation?tex=x_i)
.
下面考虑声子对电子的散射过程。
假设在(0,0,0)晶格处的第i个原子的单位位移
![equation?tex=x_i%3D1](https://www.zhihu.com/equation?tex=x_i%3D1)
对wannier函数的散射为:
![equation?tex=%5Clangle+W_b%28r-R_t%29%7C+H_%7Bx_i%7D%7CW_a%28r-R_s%29%5Crangle](https://www.zhihu.com/equation?tex=%5Clangle+W_b%28r-R_t%29%7C+H_%7Bx_i%7D%7CW_a%28r-R_s%29%5Crangle)
(RsRt可以认为有一个范围)
则考虑:
![equation?tex=k_1%5Cto+k_2](https://www.zhihu.com/equation?tex=k_1%5Cto+k_2)
的电子散射过程,为了方便起见,令
![equation?tex=k_1%2Ck_2%3D%28m%2Cl%2Cp%29%282%5Cpi%2Fn%29%28b_1%2Cb_2%2Cb_3%29](https://www.zhihu.com/equation?tex=k_1%2Ck_2%3D%28m%2Cl%2Cp%29%282%5Cpi%2Fn%29%28b_1%2Cb_2%2Cb_3%29)
其中m,l,p是整数。电子的波函数用wannier函数展开为:
根据动量守恒,声子的动量为
![equation?tex=k_2-k_1](https://www.zhihu.com/equation?tex=k_2-k_1)
。我们考虑该动量下某个模式下声子的振动模式为:
![equation?tex=x_%7Bki%7D](https://www.zhihu.com/equation?tex=x_%7Bki%7D)
,则散射后的态为:
![equation?tex=%5Csum_%7BR%7DH_%7Bx_%7BiR%7D%7D+%5Csum_%7BR_1%7D%5Csum_%7Ba%7Dc_%7Bk_1n_1a%7De%5E%7Bik_1R_1%7D%7CW_a%28r-R_1%29%5Crangle](https://www.zhihu.com/equation?tex=%5Csum_%7BR%7DH_%7Bx_%7BiR%7D%7D+%5Csum_%7BR_1%7D%5Csum_%7Ba%7Dc_%7Bk_1n_1a%7De%5E%7Bik_1R_1%7D%7CW_a%28r-R_1%29%5Crangle)
采用正频近似,有
![equation?tex=H_%7BRx_i%7D](https://www.zhihu.com/equation?tex=H_%7BRx_i%7D)
为在R处的x_i的哈密顿量。代入后得:
由于
因此:
![equation?tex=%5Csum_%7BR%7D%5Cfrac%7B1%7D%7B2%7De%5E%7Bi%28k_2-k_1%29R%7DH_%7BR%7Bx_i%7D%7D%5Csum_%7BR_1%7D%5Csum_%7Ba%7Dc_%7Bk_1n_1a%7De%5E%7Bik_1R_1%7D%7CW_a%28r-R_1%29%5Crangle%5C%5C+](https://www.zhihu.com/equation?tex=%5Csum_%7BR%7D%5Cfrac%7B1%7D%7B2%7De%5E%7Bi%28k_2-k_1%29R%7DH_%7BR%7Bx_i%7D%7D%5Csum_%7BR_1%7D%5Csum_%7Ba%7Dc_%7Bk_1n_1a%7De%5E%7Bik_1R_1%7D%7CW_a%28r-R_1%29%5Crangle%5C%5C+)
之中
![equation?tex=W_b%28r-R_2%29](https://www.zhihu.com/equation?tex=W_b%28r-R_2%29)
的成分为:
为了方便起见,我们考虑某个晶格内的波函数是如何被散射的。设该晶格为0晶格,则有R_2=0.这样以来:该晶格的波函数被声子散射后变为:
(上式中R和R_1的范围被限定住了)
令
![equation?tex=-R%3DR_t%2CR_1-R%3DR_s](https://www.zhihu.com/equation?tex=-R%3DR_t%2CR_1-R%3DR_s)
解得
![equation?tex=R%3D-R_t%2CR_1%3DR_s-R_t](https://www.zhihu.com/equation?tex=R%3D-R_t%2CR_1%3DR_s-R_t)
,可知对
![equation?tex=R_s%2CR_t](https://www.zhihu.com/equation?tex=R_s%2CR_t)
项求和时的相位为:
然后就是和k_2中的波函数解做内积即可求出
![equation?tex=k_1%5Cto+k_2](https://www.zhihu.com/equation?tex=k_1%5Cto+k_2)
散射矩阵元。