An approximation to density functional theory for an accurate calculation of band-gaps of semiconductors

Luiz G. Ferreira, Marcelo Marques, Lara K. Teles

Published 2008-08-05Version 1

The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite system, it has been very difficult to find a way to half-ionize because the hole tends to be infinitely extended (a Bloch wave). The answer to this problem lies in the LDA formalism itself. One proves that the half-occupation is equivalent to introducing the hole self-energy (electrostatic and exchange-correlation) into the Schroedinger equation. The argument then becomes simple: the eigenvalue minus the self-energy has to be minimized because the atom has a minimal energy. Then one simply proves that the hole is localized, not infinitely extended, because it must have maximal self-energy. Then one also arrives at an equation similar to the SIC equation, but corrected for the removal of just 1/2 electron. Applied to the calculation of band gaps and effective masses, we use the self-energy calculated in atoms and attain a precision similar to that of GW, but with the great advantage that it requires no more computational effort than standard LDA.