21 research outputs found
Pressure Induced Charge Disproportionation in LaMnO
We present a total energy study as a function of volume in the cubic phase of
LaMnO. A charge disproportionated state into planes of
MnO/MnO was found. It is argued that the pressure
driven localisation/delocalisation transition might go smoothly through a
region of Mn and Mn coexistence.Comment: 3 pages, 1 figure, Conference Proceedings: Nanospintronics: Design
and Realization (Kyoto, Japan 24-28 May, 2004
The solution of stationary ODE problems in quantum mechanics by Magnus methods with stepsize control
Onset of magnetic order in strongly-correlated systems from ab initio electronic structure calculations: application to transition metal oxides
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation (SIC-LSDA). The self-interaction correction is implemented locally, within the Kohn-Korringa-Rostoker (KKR) multiple-scattering method. Thermally induced magnetic fluctuations are treated using a mean-field 'disordered local moment' (DLM) approach and at no stage is there a fitting to an effective Heisenberg model. We apply the theory to the 3d transition metal oxides, where our calculations reproduce the experimental ordering tendencies, as well as the qualitative trend in ordering temperatures. We find a large insulating gap in the paramagnetic state which hardly changes with the onset of magnetic order