Conduction bands of crystalline neon

The OPW method is used to calculate the conduction bands of neon from the first principles. The matrix elements of the pseudopotential are obtained by exact evaluation of the exchange term and the Phillips–Kleinmann potential, using the electron functions of an isolated atom for the calculation of the Wannier functions. The band structure is very similar to that calculated by other methods which involve the expansion of the basis in plane waves, and agrees well with the available experimental data.

Перевод пока недоступен