Abstract
In this paper, we study the quasiparticle electronic structure of atomic hydrogen in the body-centered cubic structure for various densities. We employ the approach to compute the electron self energy. For this model system, we use the local density approximation /generalized gradient approximation method as the mean-field solution starting point, which is known to work better than LDA/GGA for systems with strongly correlated electrons. In the low-density insulating phase, we find that the calculated quasiparticle gap is quite insensitive to the value of the on-site repulsive employed over a wide range of physically reasonable values. Moreover, our result for the electronic gap agrees with the measured difference between ionization energy and electron affinity in the atomic limit.
- Received 1 February 2008
DOI:https://doi.org/10.1103/PhysRevB.77.155114
©2008 American Physical Society