Interstitial Electronic Localization

Details Interstitial Electronic Localization Interstitial Electronic Localization

2008-04-10

arxiv.org/abs/0804.1590v1

Physics

Condensed Matter

Other Condensed Matter

11 pages, 5 figures

Scientific paper

10.1103/PhysRevLett.101.046407

We investigate the ground-state properties of a collection of \textit{N} non-interacting electrons in a macroscopic volume $\Omega$ also containing a crystalline array of \textit{N} spheres of radius $r_c$ each taken as largely impenetrable to electrons and with proximity of neighboring excluding regions playing a key physical role. The sole parameter of this quantum system is the ratio $r_c/r_s$, where $r_s$ is the Wigner- Seitz radius. Two lattices (FCC and BCC) are selected to illustrate the behavior of the system as a function of $r_c/r_s$. As this ratio increases valence electrons localize in the interstitial regions and the relative band-width $\epsilon_F/\epsilon_F^0$ is found to decrease monotonically for both. The system is motivated by the behavior of the alkali metals at significant compression. It accounts for band narrowing, leads to electronic densities with interstitially centered maxima, and can be taken as a model which clearly may be improved upon by perturbation and other methods.

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