Hrishit Banerjee

Oct 17, 2023 | link.aps.org | Lensfield Road |Harwell Campus |Clare P. Grey |Hrishit Banerjee

Using ab initio dynamical mean-field theory we explore the electronic and magnetic states of layered LixMnO2 as a function of x, the state-of-charge. Constructing real-space Wannier projections of Kohn-Sham orbitals based on the low-energy subspace of Mn 3d states and solving a multi-impurity problem, our approach focuses on local correlations at Mn sites. The antiferromagnetic insulating state in LiMnO2 has a moderate Néel temperature of TN=296K in agreement with experimental studies.