Momentum-Dependent Local Ansatz Approach to the Metallic Ferromagnetism

TL;DR

This paper extends the momentum-dependent local ansatz wavefunction method to ferromagnetic states, applying it to Fe, Co, and Ni, and compares the results with density functional theory and experimental data.

Contribution

It introduces spin-dependent variational parameters into MLA for ferromagnetic materials, providing a new first-principles approach to study metallic ferromagnetism.

Findings

Magnetizations comparable to GGA results

Mass enhancement factor of Fe is suppressed by spin polarization

Results align with low-temperature specific heat experiments

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${}_{\rm g}$ 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.