Momentum-Dependent Local Ansatz Approach to the Metallic Ferromagnetism

Abstract

The first principles momentum dependent local ansatz wavefunction method (MLA) has been extended to the ferromagnetic state by introducing spin-dependent variational parameters. The theory is applied to the ferromagnetic Fe, Co, and Ni. It is shown that the MLA yields the magnetizations being comparable to the results obtained by the GGA (generalized gradient approximation) in the density functional theory. The projected momentum distribution functions as well as the mass enhancement factors are also calculated on the same footing, and are compared with those in the paramagnetic state. It is shown that the calculated mass enhancement factor of Fe is strongly suppressed by the spin polarization due to exchange splitting of the e${}_{\mathrm{g}}$ flat bands, while those of Co and Ni remain unchanged by the polarization. These results are shown to be consistent with the experimental results obtained from the low-temperature specific heats.

27 pages, 10 figures

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• Screened Coulomb interaction in the maximally localized Wannier basis
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• Local-Ansatz Approach with Momentum Dependent Variational Parameters to Correlated Electron Systems
• Momentum-dependent local ansatz approach to correlated electrons
• First-Principles Momentum Dependent Local Ansatz Approach to the Ground-State Properties of Iron-Group Transition Metals
• The Gutzwiller Density Functional Theory

Cited by in corpus (1)

• Correlated Electrons and Mass Enhancement on the Beta-Mn Type Lattice