An ab initio effective Hamiltonian for magnetism including longitudinal spin fluctuations

TL;DR

This paper develops an effective Hamiltonian approach incorporating longitudinal spin fluctuations, improving the understanding of magnetic phase transitions and energetics in 3d magnets through ab initio calculations.

Contribution

It introduces an extension of the magnetic force theorem to include longitudinal spin fluctuations, enhancing the modeling of magnetic properties and phase transitions.

Findings

Good agreement with ab initio results for magnetic energetics

Accurate prediction of transition temperatures using DLM state

Enhanced understanding of spin fluctuation effects in magnetism

Abstract

We discuss the use of the magnetic force theorem (MFT) using different reference states upon which the perturbative approach is based. Using a disordered local moment (DLM) state one finds goo d Curie (or Ne\'el) temperatures, and good energetics for planar spin spirals in the 3d magnets Fe, Co (fcc), Mn, Cr. On the other hand the ferromagnetic reference state provides excellent energetics for small $\theta$ spin spirals in Fe, Co and Ni, and by extension magnon energies under the assumption of adiabacity. However, planar spin spiral energetics and transition temperatures for Ni, Fe, Mn, and Cr show worse agreement. The reasons for this, and for the case of fcc Co whe re both approaches work very well are discussed. We further provide an extension of the mapping of the quantum problem to include longitudinal fluctuations, and discuss the role they will play in magnetic phase transitions. This constru ction is tested using planar spin spirals where ${\bf q}$ is fixed but the moment is allowed to rel ax. It is demonstrated that results from the magnetic force theorem approach and directly calculated {\it ab initio} values agree very well.