The intersecting-spheres model is a general approach to the calculation of the electronic structure of molecules and solids which adopts a one-electron local potential, an energy-independent trial function, and a cellular partition of space. It has been used with satisfactory results to determine the total energy and the ionization spectra of simple molecules. We report now results concerning the self-consistent band structure of Si and Ge, and we show that these results compare favorably with band structures calculated by the orthogonalized-plane-wave method, under the same assumption for the exchange and correlation potential.
Self-consistent calculation of the electronic structure of silicon and germanium using the intersecting-spheres model
MIHICH, LUIGI
1978-01-01
Abstract
The intersecting-spheres model is a general approach to the calculation of the electronic structure of molecules and solids which adopts a one-electron local potential, an energy-independent trial function, and a cellular partition of space. It has been used with satisfactory results to determine the total energy and the ionization spectra of simple molecules. We report now results concerning the self-consistent band structure of Si and Ge, and we show that these results compare favorably with band structures calculated by the orthogonalized-plane-wave method, under the same assumption for the exchange and correlation potential.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.