2018/11/15 by Kira Riedl, Ying Li, Roser Valenti +1 · 2 citations
Physics and Astronomy · #cond-mat.str-el
paper · pdf · doi:10.1002/pssb.201800684
published as Phys. Status Solidi B. doi:10.1002/pssb.201800684 (2019) · Submitted to the SFB/TRR49 special issue of Physica Status Solidi B
arxiv created 2018/11/15 · arxiv updated 2019/04/16
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 review, we provide a basic introduction to such methods and the essential concepts of low-energy Hamiltonians, with a focus on their practical capabilities and limitations. We further discuss our recent efforts toward understanding a variety of complex magnetic systems that present unique challenges from the perspective of ab-initio approaches.