Metal-insulator and magnetic transition of NiO at high pressures

Published versio

A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems

Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in the density functional. Since the application of a fully self-consistent self-interaction correction is highly demanding even for moderately large systems, we pursue a strategy of approximating the self-interaction corrected potential with a non-local, pseudopotential-like projector, first generated within the isolated atom and then updated during the self-consistent cycle in the crystal. This scheme, whose implementation is totally uncomplicated and particularly suited for the pseudopotental formalism, dramatically improves the LSDA results for a variety of compounds with a minimal increase of computing cost.Comment: 18 pages, 14 figure

A practical first-principles band-theory approach to the study of correlated materials

71.10.-w Theories and models of many-electron systems, 71.15.Mb Density functional theory, local density approximation, gradient and other corrections, 71.28.+d Narrow-band systems; intermediate-valence solids, 75.10.-b General theory and models of magnetic ordering,