First-principle calculation of the dielectric and dynamical properties of orthorhombic CaMnO_3 release_e3uud6u425euplfojhpgxus7ku

Abstract

The structural, dielectric and dynamical properties of the low temperature antiferromagnetic orthorhombic phase of CaMnO_3 have been computed from first principles using a density functional theory approach within the local spin density approximation. The theoretical structural parameters are in good agreement with experiment. The full set of infrared and Raman zone-center phonons is reported and compared to experimental data. It is shown that coherently with the anomalous Born effective charges and the presence of low frequency polar modes, the static dielectric constant is very large and highly anisotropic.
In text/plain format

Archived Content

There are no accessible files associated with this release. You could check other releases for this work for an accessible version.