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Xavier Andrade edited Sternheimer.tex
over 9 years ago
Commit id: 1c1adf3cb3d4bef65531bba3cca9328eaa23bb5b
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the solution is to replace $\vec{x} \varphi$ with $-i d/dk \varphi$. % cite Baroni, also Gonze papers
The response to this perturbation can be used to compute the polarizability:
\begin{align}
\alpha_{ij} \left( \omega \right) = - \sum_k f_k \left[ \left< \varphi_k \left| r_i \right| \frac{\partial \varphi_k}{\partial \mathcal{E}_{j, \omega}} \right> + \left< \frac{\partial \varphi_k}{\partial \mathcal{E}_{j, -\omega}} \left|
\r_i r_i \right| \varphi_k \right> \right] \\
\alpha_{ij} \left( \omega \right) = i \sum_k f_k \left[ \left. \left< \frac{\partial \varphi_k}{\partial k_i} \right| \frac{\partial \varphi_k}{\partial \mathcal{E}_{j, \omega}} \right> + \left. \left< \frac{\partial \varphi_k}{\partial \mathcal{E}_{j, -\omega}} \right| \frac{\partial \varphi_k}{\partial k_j} \right> \right]
\end{align}
The polarizability is most usefully represented in a periodic system via the dielectric constant