The L\"owdin orthogonalization and magnetoelectric coupling for noncentrosymmetric ions

TL;DR

This paper introduces a novel application of the Löwdin orthogonalization technique combined with tensorial operators to reveal new magnetoelectric effects in noncentrosymmetric ions, advancing understanding in quantum chemistry and material science.

Contribution

It develops a systematic method to account for orthogonalization effects and demonstrates the emergence of magnetoelectric coupling in noncentrosymmetric 3d or 4f ions.

Findings

Identification of a specific magnetoelectric coupling effect

Development of a regular procedure for orthogonalization effects

Application to noncentrosymmetric 3d and 4f ions

Abstract

The Loewdin orthogonalization procedure being the well-known technique, particularly in quantum chemistry, however, gives rise to novel effects missed in earlier studies. Making use of the technique of irreducible tensorial operators we have developed a regular procedure for account of the orthogonalization effects. For illustration we address the emergence of a specific magnetoelectric coupling for noncentrosymmetric 3d or 4f ions.