STRONGLY CORRELATED ELECTRONIC STRUCTURE IN LARGE ALKALI OXOCOBALTATES
Abstract
These unusual environments of Co are expected to lead to magnetic moment formation and frustrated spin exchange interactions of interest for spintronic applications. Preliminary calculations show relatively flat energy bands and hence are expected to exhibit strong correlations. Band structure calculations will be performed with methods beyond standard density functional theory (DFT), including the quasiparticle self-consistent GW approach and DFT+U with Hubbard terms describing the local and orbital dependent Coulomb and exchange interactions. Dynamical Mean Field Theory will be used in cases where the static mean field and perturbative many-body approaches are found to be insufficient. Supercells with special quasi random structures will be used to model the disordered arrangements of magnetic moments.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Mar 07, 2023
- Source ID
- FA95502210201
Entities
People
- Walter R. L. Lambrecht
Organizations
- Air Force Office of Scientific Research
- Case Western Reserve University
- United States Air Force