2 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
Self-interaction correction in multiple scattering theory
We propose a simplified version of self-interaction corrected local
spin-density (SIC-LSD) approximation, based on multiple scattering theory,
which implements self-interaction correction locally, within the KKR method.
The multiple scattering aspect of this new SIC-LSD method allows for the
description of crystal potentials which vary from site to site in a random
fashion and the calculation of physical quantities averaged over ensembles of
such potentials using the coherent potential approximation (CPA). This
facilitates applications of the SIC to alloys and pseudoalloys which could
describe disordered local moment systems, as well as intermediate valences. As
a demonstration of the method, we study the well-known - phase
transition in Ce, where we also explain how SIC operates in terms of multiple
scattering theory.Comment: 17 pages, 17 figures, 4 tables, replaced by published versio