Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3

Thumbnail Image

Date

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

Abstract

Description

A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The equilibrium Jahn-Teller distortion and antiferro-orbital order found for paramagnetic KCuF3 agree well with experiment.
4 pages, 3 figures

Keywords

Strongly Correlated Electrons, Materials Science

Citation

URI

http://salesiana.dossiersoluciones.com/handle/123456789/168172

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0804.1093
 http://arxiv.org/abs/0804.1093
 Phys. Rev. Lett. 101, 096405 (2008)
 doi:10.1103/PhysRevLett.101.096405

Collections

arXiv