Total Energy Studies for Ferromagnetic Nickel: What is the Optimum Combination of the Multi-band Gutzwiller Method and Density Functional Theory?

2001/10/22 by T. Ohm, S. Weiser, R. Umstätter +2
Physics and Astronomy · #cond-mat

paper · pdf

published as JLTP, 126 (3-4): 1081-1089 Feb 2002 · 9 pages, 3 figures

arxiv created 2001/10/22 · arxiv updated 2009/11/30

Abstract

The multi-band Gutzwiller method, combined with calculations based on density functional theory, is employed to study total energy curves of the ferromagnetic ground state of Ni. A new method is presented which allows flow of charge between d and s, p type orbitals in an approximate way. Further it is emphasized that the missing repulsive contribution to the total energy at large magnetic moments can be estimated from an analysis of specific DFT calculations.

Related

• On the way to a Gutzwiller density functional theory
• Multi-band Gutzwiller wave functions for itinerant ferromagnetism
• Investigating the magnetism of Ni from a momentum space perspective
• Enhanced Pauli spin response, failure of Stoner & spin fluctuation models, and presence of 6 eV plasmonic excitations in Ni metal
• Electronic structure and effects of dynamical electron correlation in ferromagnetic bcc Fe, fcc Ni, and antiferromagnetic NiO