First-principle calculation of the dielectric and dynamical properties of orthorhombic CaMnO${}_3$

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.

arXiv commentSumbitted to Phys. Rev. B

References in corpus (5)

• Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
• The physics of dynamical atomic charges: the case of ABO3 compounds
• The long-wavelength behaviour of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
• Multi-phonon Resonant Raman Scattering Predicted in LaMnO3 from the Franck-Condon Process via Self-Trapped Excitons
• Exchange coupling in CaMnO${}_3$ and LaMnO${}_3$: configuration interaction and the coupling mechanism

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