Relativistic effects in the electronic structure for the 3d paramagnetic ions

TL;DR

This paper discusses how relativistic spin-orbit effects significantly influence the electronic and magnetic properties of 3d paramagnetic ions, emphasizing their importance in accurately modeling these systems.

Contribution

It demonstrates that including relativistic spin-orbit coupling is essential for correctly describing the electronic structure of 3d paramagnetic ions.

Findings

Relativistic spin-orbit effects create low-energy localized states.

These states strongly impact magnetic properties.

Proper evaluation requires considering multiplet structures and relativistic effects.

Abstract

It has been shown that relativistic spin-orbit effects have enormous influence on the electronic structure of the correlated electron systems 3dn. The s-o coupling produces the fine electronic structure with a large number of low- energy, < 10 meV, localized states, These states affect enormously electronic and magnetic properties of 3d-ion compounds at low- and room-temperature regions. It is inferred that the relativistic s-o effects and the multiplet structure on individual atoms are indispensable for the proper evaluation of the electronic structure of paramagnetic 3d ions.