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A New Method for Calculating Wave Functions in Crystals Export

by: Conyers Herring
Physical Review, Vol. 57, No. 12. (1940), pp. 1169-1177.

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band-structure orthogonalized-plane-wave solid-state

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For many problems in the electron theory of metals none of the methods hitherto used to calculate the eigenfunctions and energy values of an electron in a crystal lattice is satisfactory. It is here proposed that these wave functions and energies be calculated by solving a secular equation with wave functions k which are simply plane waves made orthogonal to the core eigenfunctions. The rapidity of convergence to be expected for such a procedure is discussed. Some methods for practical computation are suggested, and expressions are given for the matrix elements occurring in the secular equation.


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