146 citations · 381 across the 6 of their papers we have counts for
3 papers · 1 filter
Exchange-Correlation Hole in Polarized Insulators: Implications for the Microscopic Functional Theory of Dielectrics
Gerardo Ortiz, Ivo Souza, Richard M. Martin
We present a simple and direct proof that the exchange-correlation hole, and therefore the exchange-correlation energy, in a polarized insulator is not determined by the bulk densi…
Mott-Hubbard insulators for systems with orbital degeneracy
Olle Gunnarsson, Erik Koch, Richard M. Martin
We study how the electron hopping reduces the Mott-Hubbard band gap in the limit of a large Coulomb interaction U and as a function of the orbital degeneracy N. The results support…
Important role of alkali atoms in A4C60
O. Gunnarsson, S. C. Erwin, E. Koch +1
We show that hopping via the alkali atoms plays an important role for the t1u band of A4C60 (A=K, Rb), in strong contrast to A3C60. Thus the t1u band is broadened by more than 40 %…