[Wien] Magnetic properties or 5d metals

El 03/06/11 08:06, Peter Blaha escribi?: If it gives a small U for a 5d system, it gives the expected result. The method is reliable if a) most of the considered electrons (5d) are localized within the atomic sphere and b) is only reliable when LDA+U is appicable, that means if atomic

[Wien] Magnetic properties or 5d metals

If it gives a small U for a 5d system, it gives the expected result. The method is reliable if a) most of the considered electrons (5d) are localized within the atomic sphere and b) is only reliable when LDA+U is appicable, that means if atomic physics dominates and states are localized

[Wien] Magnetic properties or 5d metals

Dear WIEN users, Compounds with 5d metals have magnetic properties, but due to the extended nature of the 5d orbitals the calculations give non-magnetic results, includding the Hubbard U (Uh). I have calculated the Uh using the method proposed by G. Madsen and P. Novak: Notes