Published in

American Physical Society, Physical Review Letters, 15(110), 2013

DOI: 10.1103/physrevlett.110.157204

Links

Tools

Export citation

Search in Google Scholar

Many-body models for molecular nanomagnets

Journal article published in 2012 by A. Chiesa, S. Carretta, P. Santini, G. Amoretti, E. Pavarini
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Upload
Green circle
Postprint: archiving allowed
Upload
Green circle
Published version: archiving allowed
Upload
Policy details
Data provided by SHERPA/RoMEO

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 Cr-8 and Cr7Ni, and the single-molecule magnet Fe-4. In all cases we identify the essential magnetic interactions and find excellent agreement with experiments. DOI: 10.1103/PhysRevLett.110.157204