The Löwdin orthogonalization and magnetoelectric coupling for noncentrosymmetric ions

Abstract

The Löwdin 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 the account of the orthogonalization effects. For illustration, we address the emergence of a specific magnetoelectric coupling for noncentrosymmetric 3d or 4f ions. © 2019, Kazan Federal University. All rights reserved.