CuII materials—From crystal chemistry to magnetic model compounds

Abstract

Based on electronic structure calculations within the density functional theory, we report a systematic approach for the modelling of low-dimensional CuII materials. Combining concepts of crystal chemistry with ab initio-based magnetic models, we present a systematic study of recently discovered compounds. Our calculation results are in good agreement with thermodynamic and magnetic measurements, suggesting the presented approach as a well-directed route to explore the magnetic phase diagram of low-dimensional CuII systems.