Ab Initio Approaches for Low‐Energy Spin Hamiltonians. Issue 9 (15th April 2019)

• Record Type: Journal Article
• Authors: Riedl, Kira; Li, Ying; Valentí, Roser; Winter, Stephen M.
• Other Names: Hillebrands Burkard guestEditor.; Lang Michael guestEditor.; Tutsch Ulrich guestEditor.; Widera Artur guestEditor.; Winter Stephen guestEditor.
• Is Part Of: Physica status solidi. Volume 256:Issue 9(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-04-15
• Subjects: ab initio calculations -- exchange interactions -- first principles -- frustrated magnetism -- low‐energy spin Hamiltonians; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201800684
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : Implicit in the study of magnetic materials is the concept of spin Hamiltonians, which emerge as the low‐energy theories of correlation‐driven insulators. In order to predict and establish such Hamiltonians for real materials, a variety of first principles ab initio methods have been developed, based on density functional theory and wavefunction methodologies. In this Feature Article, a basic introduction to such methods and the essential concepts of low‐energy Hamiltonians is provided, with a focus on their practical capabilities and limitations. Furthermore, recent efforts toward understanding a variety of complex magnetic systems that present unique challenges from the perspective of ab initio approaches are discussed. Abstract : The concept of low‐energy spin Hamiltonians to describe magnetic materials is a key tool in the study of quantum spin materials. This Feature Article provides a basic introduction to this approach with focus on ab initio‐based methods in the context of real materials. Finally, selected recent applications to frustrated magnetic materials are discussed.