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Xavier Andrade edited Sternheimer.tex
over 9 years ago
Commit id: 62fdbb30646417e948342861705fb014879d439a
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...
\begin{align}
I_i = \sum_{j \alpha} Z^{*}_{ij \alpha} y_{j \alpha}
\end{align}
These intensities can be used to
plot the predict infrared
spectrum. spectra.
The Born charges must obey the acoustic sum rule, from translational invariance:
\begin{align}
...
\end{align}
The discrepancy arises from the same causes as the non-zero translational and rotational modes.
The Sternheimer equation can be used in conjunction with $\vec{k} \cdot \vec{p}$ perturbation
theory theory~\cite{Cardona_1966} to obtain
band velocities and effective masses, as well as to apply electric fields via the quantum theory of polarization.
We consider the effective Hamiltonian for the
k-point. \(\vec{k}\)-point.
% FIXME: use of k for bands interferes with k-points here!!
We compute band group velocities in a periodic system from
...
we use dH/d(ik) so real-> real.
adding in occupied contributions
Inverse effective mass tensors can be calculated by solving the Sternheimer equation with the
perturbation. perturbation
\begin{align}
m^{-1}_{ijnk} = \frac{1}{\hbar^2} \frac{\partial^2 \epsilon_{nk}}{\partial k_i \partial k_j}
= \delta_{ij} + \left< \varphi_{nk} \left| dH/dk \right| d \varphi_{nk}/dk \right> + {\rm cc.}
+ \left< \varphi_{nk} \left| \left[ \vec{r}, \left[ \vec{r}, V_{\alpha} \right] \right] \right| \varphi_{nk}
\right> \right>\ .
\end{align}
cite M Cardona and FH Pollak, Phys. Rev. 142, 530-543 (1966).
The $\vec{k} \cdot \vec{p}$ wavefunctions can be used to compute response to electric fields in periodic systems.
In finite systems, a homogeneous electric field can be represented simply via the position operator $\vec{x}$.