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温故知新: Wigner–Seitz radius 及其他

已有 11244 次阅读 2013-8-14 22:32 |个人分类:理论学习|系统分类:科研笔记

1. Wigner–Seitz radius

In a 3-D system with N particles in a volume V, the Wigner–Seitz radius is defined by[1]

.frac{4}{3} .pi r_s^3 = .frac{V}{N}.

Solving for r_s we obtain

r_s = .left(.frac{3}{4.pi n}.right)^{1/3}.,,

where n is the particle density of the valence electrons.

For a non-interacting system, the average separation between two particles will be 2 r_s. The radius can also be calculated as

r_s= .left(.frac{3M}{4.pi .rho N_A}.right)^.frac{1}{3}.,,

where M is molar mass, .rho is mass density, and N_A is the Avogadro number.

This parameter is normally reported in atomic units, i.e., in units of the Bohr radius.

Values of r_s for single valence metals[2] are listed below:

Elementr_s/a_0
Li3.25
Na3.93
K4.86
Rb5.20
Cs5.62





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