Edwin E. Quashie edited In_order_to_interpret_the__.tex  over 8 years ago

Commit id: d76d522c143b25c22afd126568bbc03392f74d8a

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Taking into account that DFT band structure predicts that the $\mathrm{d}$-band is $\Delta = 1.5~\mathrm{eV}$ below the Fermi energy,   that electron (band) effective mass are close to $1$ for and $k_\text{F} = 0.72$ for $\mathrm{s}$-electrons.   Based in this DFT ground state plus conservation laws we obtain an estimate of $v_\text{kink} = \Delta/\hbar/k_\text{F} = 0.081~\mathrm{a.u.}$ in qualitative agreement with the TDDFT prediction.  The second (negative) kink at $v = 0.3~\mathrm{a.u.}$ is more difficult to explain as the qualitative description in terms of $k_\text{F}$ become more ambiguous, but it is related to the point at which the whole conduction band (11 electrons) starts participating in the process.