Linear Response Calculations of Spin Fluctuations

TL;DR

This paper introduces a variational Sternheimer-based method for calculating dynamical spin susceptibilities in solids, demonstrating its efficiency and accuracy through applications to magnetic metals, aligning well with experimental data.

Contribution

It develops a practical ab initio approach for spin fluctuation calculations using a variational linear response framework and muffin-tin orbitals.

Findings

Results agree with experimental measurements.

Method is efficient for complex magnetic systems.

Comparisons show improvement over previous theories.

Abstract

A variational formulation of the time--dependent linear response based on the Sternheimer method is developed in order to make practical ab initio calculations of dynamical spin susceptibilities of solids. Using gradient density functional and a muffin-tin-orbital representation, the efficiency of the approach is demonstrated by applications to selected magnetic and strongly paramagnetic metals. The results are found to be consistent with experiment and are compared with previous theoretical calculations.