First-principles study of the dielectric and dynamical properties of orthorhombic CaMnO3

Satadeep Bhattacharjee, Eric Bousquet, Philippe Ghosez
2008 Journal of Physics: Condensed Matter  
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
more » ... and the presence of low frequency polar modes, the static dielectric constant is very large and highly anisotropic.
doi:10.1088/0953-8984/20/25/255229 fatcat:fuifvl6tb5gbta6qwfbstjborq