First-principle calculation of the dielectric and dynamical properties of orthorhombic CaMnO$_{3}$

Details First-principle calculation of the dielectric and dynamical properties of orthorhombic CaMnO$_{3}$ First-principle calculation of the dielectric and dynamical properties of orthorhombic CaMnO$_{3}$

2007-12-23

arxiv.org/abs/0712.3948v2

Physics

Condensed Matter

Materials Science

Sumbitted to Phys. Rev. B

Scientific paper

10.1088/0953-8984/20/25/255229

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.

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