Materials with strong electronic correlations are at the cutting edge of experimental and theoretical studies, capturing the attention of researchers for a great variety of interesting phenomena: metal-insulator, phase and magnetic spin transitions, 'heavy fermion' systems, interplay between magnetic order and superconductivity, appearance and disappearance of local magnetic moments, and transport property anomalies. It is clear that the richness of physical phenomena for these compounds is a result of partially filled 3d, 4f or 5f electron shells with local magnetic moments preserved in the solid state. Strong interactions of d and f electrons with each other and with itinerant electronic states of the material are res-ponsible for its anomalous properties. Electronic structure calculations for strongly correlated materials should explicitly take into account Coulombic interactions between d or f electrons. Recent advances in this field are related to the development of the LDA+DMFT method, which combines local density approximation (LDA) with dynamical mean-field theory (DMFT) to account for electronic correlation effects. In recent years, LDA+DMFT has allowed the successful treat-ment not only of simple systems but also of complicated real compounds. Nowadays, the LDA+DMFT method is the state-of-the-art tool for investigating correlated metals and insulators, spin and metal-insulator transitions (MIT) in transition-metal compounds in paramagnetic and magnetically ordered phases.
|Number of pages||23|
|Journal||Acta Crystallographica Section C: Structural Chemistry|
|Publication status||Published - Feb 2014|
- computational materials discovery
- electronic correlations
- metal-insulator phase transition
- Wannier functions