Work

Many-Body Models for Molecular Nanomagnets

Year: 2013

Type: article

Abstract: We present a flexible and effective ab initio scheme to build many-body models for molecular nanomagnets, and to calculate magnetic exchange couplings and zero-field splittings. It is based on using localized Foster-Boys orbitals as a one-electron basis. We apply this scheme to three paradigmatic systems, the antiferromagnetic rings Cr8 and Cr7Ni, and the single-molecule magnet Fe4. In all cases we identify the essential magnetic interactions and find excellent agreement with experiments.

Source: Physical Review Letters

DOI: 10.1103/physrevlett.110.157204

Authors: A. Chiesa, S. Carretta, P. Santini, G. Amoretti, E. Pavarini

Institutions: University of Parma, Forschungszentrum Jülich, Jülich Aachen Research Alliance, RWTH Aachen University

Language: English

Topic: Magnetism in coordination complexes

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W2012027349

FWCI: 1.891

Cites: 37

Cited by: 47

Related to: 10